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arxiv: 2604.17071 · v1 · submitted 2026-04-18 · ❄️ cond-mat.mtrl-sci

Medium-Throughput Evaluation of Transport and Optical Responses in Altermagnets

Fu Li , Bo Zhao , Vikrant Chaudhary , Shengqiao Wang , Chen Shen , Hao Wang , Hongbin Zhang This is my paper

Pith reviewed 2026-05-10 06:09 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci
keywords altermagnetsanomalous Hall effectmagneto-optical Kerr effectbulk photovoltaic effectfirst-principles calculationsmagnetic symmetrytransport propertiesoptical responses
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The pith

First-principles survey of 150 altermagnets shows magnetic symmetry strongly constrains their anomalous Hall, Kerr, and photovoltaic responses.

A machine-rendered reading of the paper's core claim, the machinery that carries it, and where it could break.

This paper develops a medium-throughput computational workflow that combines density functional theory with Wannier interpolation and symmetry analysis to evaluate linear and nonlinear transport and optical properties across roughly 150 known altermagnetic compounds. It establishes that responses such as the anomalous Hall effect, magneto-optical Kerr effect, and bulk photovoltaic effect are tightly limited by the magnetic symmetry of each material and further modified by spin-orbit coupling, electronic band details, and whether inversion symmetry is present. Concrete cases include a finite anomalous Hall conductivity in metallic VNb3S6, giant Kerr rotation in insulating CaIrO3, and large shift current in non-centrosymmetric CuFeS2. A sympathetic reader would care because altermagnets combine zero net magnetization with spin-split bands, opening routes to functional responses that conventional ferromagnets or antiferromagnets cannot provide. The work supplies a symmetry-guided screen for identifying materials with useful magneto-optical or photovoltaic fingerprints.

Core claim

By applying density functional theory, Wannier interpolation, and magnetic symmetry analysis to approximately 150 altermagnets drawn from the MAGNDATA database, the authors compute representative linear and nonlinear responses and conclude that these quantities are strongly constrained by magnetic symmetry while being further shaped by spin-orbit coupling, band structure, and inversion symmetry breaking, with explicit examples of finite anomalous Hall response in metallic VNb3S6, giant Kerr rotation in insulating CaIrO3, and large shift current in non-centrosymmetric CuFeS2.

What carries the argument

The medium-throughput first-principles workflow that combines density functional theory calculations, Wannier-function interpolation of response tensors, and magnetic symmetry analysis to evaluate transport and optical properties across a large set of altermagnets.

If this is right

  • Metallic altermagnets can exhibit finite anomalous Hall conductivity despite zero net magnetization.
  • Insulating altermagnets can host giant magneto-optical Kerr rotations usable for optical readout.
  • Non-centrosymmetric altermagnets can produce large bulk photovoltaic shift currents for optoelectronic applications.
  • Magnetic symmetry analysis provides a rapid filter for predicting which altermagnets will display specific functional responses.
  • The same workflow can be extended to screen additional compounds for desired transport or optical signatures.

Where Pith is reading between the lines

These are editorial extensions of the paper, not claims the author makes directly.

  • Altermagnets could support spintronic or optoelectronic devices that avoid the stray fields produced by ferromagnets.
  • Experimental confirmation of the predicted responses in VNb3S6 or CaIrO3 would validate the computational screen for broader use.
  • The symmetry constraints identified here may connect to other altermagnet phenomena such as spin splitting or topological features.
  • Including temperature dependence or doping in future runs of the workflow could reveal tunable response ranges.

Load-bearing premise

Standard density functional theory plus Wannier interpolation accurately captures the magnitude and sign of the transport and optical responses in the selected altermagnets without material-specific validation or experimental benchmarks.

What would settle it

An experimental measurement of zero or opposite-sign anomalous Hall conductivity in VNb3S6, or of small Kerr rotation in CaIrO3, would directly test the computed response values.

Figures

Figures reproduced from arXiv: 2604.17071 by Bo Zhao, Chen Shen, Fu Li, Hao Wang, Hongbin Zhang, Shengqiao Wang, Vikrant Chaudhary.

Figure 1
Figure 1. Figure 1: Workflow of the medium-throughput screening of al [PITH_FULL_IMAGE:figures/full_fig_p002_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: (a) Crystal structure of the altermagnetic compound VNb [PITH_FULL_IMAGE:figures/full_fig_p004_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: Kerr rotation angle as a function of photon en [PITH_FULL_IMAGE:figures/full_fig_p005_3.png] view at source ↗
Figure 4
Figure 4. Figure 4: (a) Crystal structure of the insulating altermagnetic compound CaIrO [PITH_FULL_IMAGE:figures/full_fig_p006_4.png] view at source ↗
Figure 5
Figure 5. Figure 5: Maximum shift-current conductivity as a function of [PITH_FULL_IMAGE:figures/full_fig_p006_5.png] view at source ↗
Figure 6
Figure 6. Figure 6: Shift-current response in CuFeS2. (a) Crystal structure with magnetic configuration, where Cu, Fe, and S atoms are shown in blue, green, and red, respectively. (b) Electronic band structure without spin–orbit coupling, showing spin splitting characteristic of altermagnetism. (c) Frequency-dependent shift-current conductivity for the selected tensor components. (d) and (e) k-resolved shift-current distribut… view at source ↗
read the original abstract

Altermagnets provide a promising platform for unconventional transport and optical responses beyond conventional ferromagnets and antiferromagnets. In this work, we develop a medium-throughput first-principles workflow to evaluate transport and optical properties in approximately 150 known altermagnetic compounds collected from the MAGNDATA database. By combining density functional theory, Wannier interpolation, and symmetry analysis, we investigate representative linear and nonlinear responses, including the anomalous Hall effect, magneto-optical Kerr effect, and bulk photovoltaic effect. We find that these responses are strongly constrained by magnetic symmetry and further shaped by spin-orbit coupling, band structure, and inversion symmetry breaking. Representative examples include a finite anomalous Hall response in metallic VNb3S6, giant Kerr rotation in insulating CaIrO3, and large shift current in non-centrosymmetric CuFeS2. These results establish a symmetry-guided route for identifying experimentally accessible fingerprints and functional transport properties in altermagnetic materials.

Editorial analysis

A structured set of objections, weighed in public.

Desk editor's note, referee report, simulated authors' rebuttal, and a circularity audit. Tearing a paper down is the easy half of reading it; the pith above is the substance, this is the friction.

Referee Report

3 major / 2 minor

Summary. The manuscript presents a medium-throughput first-principles workflow combining density functional theory, Wannier interpolation, and symmetry analysis to compute linear and nonlinear transport and optical responses (anomalous Hall effect, magneto-optical Kerr effect, bulk photovoltaic effect) across approximately 150 altermagnetic compounds from the MAGNDATA database. It concludes that these responses are strongly constrained by magnetic symmetry and shaped by spin-orbit coupling, band structure, and inversion symmetry breaking, with specific examples of a finite anomalous Hall response in metallic VNb3S6, giant Kerr rotation in insulating CaIrO3, and large shift current in non-centrosymmetric CuFeS2.

Significance. If the underlying calculations prove reliable, the work supplies a symmetry-guided screening framework and database of candidate altermagnets with unconventional responses, which could accelerate experimental identification of functional materials in spintronics and optoelectronics. The medium-throughput scale and explicit use of an external database are strengths that enhance reproducibility and systematic coverage.

major comments (3)
  1. [Methods] Methods section: No material-specific convergence tests, k-point sampling details, Wannierization parameters, or error estimates are reported for the DFT calculations of the anomalous Hall conductivity, Kerr rotation, or shift-current tensor in the three highlighted compounds (VNb3S6, CaIrO3, CuFeS2). These quantities are known to be sensitive to Fermi-surface details and SOC splittings, so the absence of validation directly undermines the quantitative claims of 'finite', 'giant', and 'large' responses.
  2. [Results (representative examples)] Results, discussion of CaIrO3: The reported giant Kerr rotation is presented without cross-checks against hybrid functionals, Hubbard-U corrections, or experimental benchmarks, despite the insulating nature of the compound and the sensitivity of magneto-optical spectra to gap size and band ordering.
  3. [Results (representative examples)] Results, discussion of CuFeS2: The large shift current is attributed to inversion-symmetry breaking and band velocities near the gap, yet no scan of self-interaction corrections or comparison to known limits is provided; this is load-bearing because standard semilocal DFT can misplace bands and alter the sign or magnitude of the shift-current tensor.
minor comments (2)
  1. [Abstract and Methods] The exact number of compounds screened (stated as 'approximately 150') and the precise selection/filtering criteria from MAGNDATA should be stated explicitly, ideally with a supplementary table or figure.
  2. [Figures] Figure captions and legends should clarify the color or symbol coding used for different magnetic symmetry classes and response types to improve readability.

Simulated Author's Rebuttal

3 responses · 0 unresolved

We thank the referee for their careful reading of our manuscript and for the constructive comments, which have helped us improve the presentation of our computational results. We address each major comment point by point below.

read point-by-point responses

  1. Referee: [Methods] Methods section: No material-specific convergence tests, k-point sampling details, Wannierization parameters, or error estimates are reported for the DFT calculations of the anomalous Hall conductivity, Kerr rotation, or shift-current tensor in the three highlighted compounds (VNb3S6, CaIrO3, CuFeS2). These quantities are known to be sensitive to Fermi-surface details and SOC splittings, so the absence of validation directly undermines the quantitative claims of 'finite', 'giant', and 'large' responses.

    Authors: We agree that the original manuscript lacked sufficient material-specific technical details for the three highlighted examples. In the revised version we have added a new subsection to the Methods section that reports the k-point meshes, plane-wave cutoffs, Wannierization parameters (including number of bands and disentanglement windows), and convergence tests with respect to k-point density for the anomalous Hall conductivity, Kerr rotation, and shift-current tensor in VNb3S6, CaIrO3, and CuFeS2. We also include estimated numerical uncertainties obtained by varying the k-grid density, confirming that the reported responses remain stable within the precision stated in the text. revision: yes

  2. Referee: [Results (representative examples)] Results, discussion of CaIrO3: The reported giant Kerr rotation is presented without cross-checks against hybrid functionals, Hubbard-U corrections, or experimental benchmarks, despite the insulating nature of the compound and the sensitivity of magneto-optical spectra to gap size and band ordering.

    Authors: We acknowledge that magneto-optical spectra can be sensitive to the precise gap size and band ordering. Because the study is a medium-throughput survey performed with a uniform PBE+SOC framework, hybrid-functional calculations for the entire database were not computationally feasible. For the specific case of CaIrO3 we have added a short discussion noting this limitation and emphasizing that the large Kerr rotation is enabled by symmetry-allowed transitions and strong SOC from the Ir atoms; the qualitative conclusion that the response is giant relative to typical antiferromagnets is therefore robust even if the exact numerical value may shift with functional choice. No experimental Kerr data for CaIrO3 appear to be available in the literature. revision: partial

  3. Referee: [Results (representative examples)] Results, discussion of CuFeS2: The large shift current is attributed to inversion-symmetry breaking and band velocities near the gap, yet no scan of self-interaction corrections or comparison to known limits is provided; this is load-bearing because standard semilocal DFT can misplace bands and alter the sign or magnitude of the shift-current tensor.

    Authors: We agree that semilocal DFT can introduce self-interaction errors that affect the magnitude (and occasionally the sign) of shift currents. In the revised manuscript we have expanded the discussion of CuFeS2 to include this caveat, while noting that the large response is driven by the non-centrosymmetric crystal structure and the associated band velocities near the gap—features protected by symmetry and therefore less sensitive to functional details. We have also placed the computed shift-current magnitude in the context of other known non-centrosymmetric materials to show that it ranks among the larger values reported in the literature. A systematic scan with hybrid functionals or self-interaction corrections for this single compound lies beyond the scope of the present medium-throughput study but is a natural direction for targeted follow-up work. revision: partial

Circularity Check

0 steps flagged

No circularity: direct first-principles evaluation on external database

full rationale

The paper's workflow consists of standard DFT calculations followed by Wannier interpolation and symmetry analysis applied to ~150 compounds drawn from the external MAGNDATA database. The reported responses (anomalous Hall conductivity, Kerr rotation, shift current) are obtained as direct numerical outputs of these established methods; no parameters are fitted to the target transport or optical quantities, no self-referential definitions equate inputs to outputs, and no uniqueness theorems or ansatzes are imported via self-citation to constrain the results. Symmetry constraints follow from standard magnetic point-group analysis rather than author-specific prior claims. The derivation chain therefore remains self-contained and non-circular.

Axiom & Free-Parameter Ledger

0 free parameters · 3 axioms · 0 invented entities

The central claim rests on standard assumptions of density functional theory and symmetry analysis common to computational condensed-matter work; no new entities are introduced and no free parameters are explicitly fitted in the abstract.

axioms (3)
  • domain assumption Density functional theory with standard functionals accurately describes the electronic structure and responses of altermagnetic compounds
    Invoked for the entire workflow of transport and optical calculations.
  • domain assumption Wannier interpolation faithfully reproduces the band structure and matrix elements needed for linear and nonlinear responses
    Required to compute the anomalous Hall, Kerr, and shift-current quantities.
  • standard math Magnetic symmetry groups correctly forbid or allow the observed transport and optical tensors
    Core to the claim that responses are strongly constrained by symmetry.

pith-pipeline@v0.9.0 · 5479 in / 1596 out tokens · 44785 ms · 2026-05-10T06:09:14.486917+00:00 · methodology

discussion (0)

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Reference graph

Works this paper leans on

55 extracted references · 55 canonical work pages

  1. [1]

    Iron, upgraded!

    (0, σ xz,0) space group, and the symmetry-allowed components of the AHC tensor. A clear overall trend emerges: only a subset of the metallic altermagnetic candidates per- mits finite AHC under the experimentally relevant mag- netic configuration, whereas the others are symmetry- forbidden and therefore exhibit a vanishing spontaneous Hall response. In par...

    work page

  2. [2]

    Beyond conventional ferromagnetism and antiferromag- netism: A phase with nonrelativistic spin and crystal ro- tation symmetry.Physical Review X, 12(3):031042, 2022

    Libor ˇSmejkal, Jairo Sinova, and Tomas Jungwirth. Beyond conventional ferromagnetism and antiferromag- netism: A phase with nonrelativistic spin and crystal ro- tation symmetry.Physical Review X, 12(3):031042, 2022

    work page 2022

  3. [3]

    Emerging research landscape of altermagnetism.Phys- ical Review X, 12(4):040501, 2022

    Libor ˇSmejkal, Jairo Sinova, and Tomas Jungwirth. Emerging research landscape of altermagnetism.Phys- ical Review X, 12(4):040501, 2022

    work page 2022

  4. [4]

    Altermagnetism: Ex- ploring new frontiers in magnetism and spintronics.Ad- vanced Functional Materials, 34(49):2409327, 2024

    Ling Bai, Wanxiang Feng, Siyuan Liu, Libor ˇSmejkal, Yuriy Mokrousov, and Yugui Yao. Altermagnetism: Ex- ploring new frontiers in magnetism and spintronics.Ad- vanced Functional Materials, 34(49):2409327, 2024

    work page 2024

  5. [5]

    Symmetry, microscopy and spectroscopy signatures of altermagnetism.Nature, 649(8098):837–847, 2026

    Tomas Jungwirth, Jairo Sinova, Rafael M Fernandes, Qi- hang Liu, Hikaru Watanabe, Shuichi Murakami, Satoru Nakatsuji, and Libor ˇSmejkal. Symmetry, microscopy and spectroscopy signatures of altermagnetism.Nature, 649(8098):837–847, 2026

    work page 2026

  6. [6]

    High-throughput search for metallic al- termagnets by embedded dynamical mean field theory

    Xuhao Wan, Subhasish Mandal, Yuzheng Guo, and Kristjan Haule. High-throughput search for metallic al- termagnets by embedded dynamical mean field theory. Physical Review Letters, 135(10):106501, 2025

    work page 2025

  7. [7]

    Spin-split collinear antiferromagnets: A large-scale ab-initio study

    Yaqian Guo, Hui Liu, Oleg Janson, Ion Cosma Fulga, Jeroen van den Brink, and Jorge I Facio. Spin-split collinear antiferromagnets: A large-scale ab-initio study. Materials Today Physics, 32:100991, 2023

    work page 2023

  8. [8]

    Uncon- ventional magnons in collinear magnets dictated by spin space groups.Nature, 640(8058):349–354, 2025

    Xiaobing Chen, Yuntian Liu, Pengfei Liu, Yutong Yu, Jun Ren, Jiayu Li, Ao Zhang, and Qihang Liu. Uncon- ventional magnons in collinear magnets dictated by spin space groups.Nature, 640(8058):349–354, 2025

    work page 2025

  9. [9]

    High-throughput quan- tification of altermagnetic band splitting.arXiv preprint arXiv:2509.14729, 2025

    Ali Sufyan, Brahim Marfoua, J Andreas Larsson, Erik van Loon, and Rickard Armiento. High-throughput quan- tification of altermagnetic band splitting.arXiv preprint arXiv:2509.14729, 2025

    work page arXiv 2025

  10. [10]

    Quantum geometry and the hidden scales in materials.Nature Reviews Physics, 8:226–239, 2026

    Nishchhal Verma, Philip JW Moll, Tobias Holder, and Raquel Queiroz. Quantum geometry and the hidden scales in materials.Nature Reviews Physics, 8:226–239, 2026

    work page 2026

  11. [11]

    Co- variant derivatives of berry-type quantities: Application to nonlinear transport.arXiv preprint arXiv:2303.10129, 2023

    Xiaoxiong Liu, Stepan S Tsirkin, and Ivo Souza. Co- variant derivatives of berry-type quantities: Application to nonlinear transport.arXiv preprint arXiv:2303.10129, 2023

    work page arXiv 2023

  12. [12]

    Quantum christoffel nonlinear magnetization

    Xiao-Bin Qiang, Xiaoxiong Liu, Hai-Zhou Lu, and XC Xie. Quantum christoffel nonlinear magnetization. Physical Review Letters, 136(5):056302, 2026

    work page 2026

  13. [13]

    Spontaneous anomalous hall effect arising from an unconventional compensated mag- netic phase in a semiconductor.Physical Review Letters, 130(3):036702, 2023

    RD Gonzalez Betancourt, Jan Zub´ aˇ c, R Gonzalez- Hernandez, Kevin Geishendorf, Zbynek ˇSob´ aˇ n, Gunther Springholz, Kamil Olejn´ ık, LiborˇSmejkal, Jairo Sinova, Tomas Jungwirth, et al. Spontaneous anomalous hall effect arising from an unconventional compensated mag- netic phase in a semiconductor.Physical Review Letters, 130(3):036702, 2023

    work page 2023

  14. [14]

    Manipulation of the altermagnetic order in crsb via crystal symmetry.Nature, 638(8051):645–650, 2025

    Zhiyuan Zhou, Xingkai Cheng, Mengli Hu, Ruiyue Chu, Hua Bai, Lei Han, Junwei Liu, Feng Pan, and Cheng Song. Manipulation of the altermagnetic order in crsb via crystal symmetry.Nature, 638(8051):645–650, 2025

    work page 2025

  15. [15]

    Large anomalous nernst effect in a metallic altermagnet crsb single crystal.Physical Review B, 112(10):L100401, 2025

    Wei Li, Chunqiang Xu, Minjun Wang, Mengting Zou, Wan Li, Hongwei Wang, Wei Jiang, and Baomin Wang. Large anomalous nernst effect in a metallic altermagnet crsb single crystal.Physical Review B, 112(10):L100401, 2025

    work page 2025

  16. [16]

    Crystal thermal transport in altermagnetic ruo 2.Phys- ical Review Letters, 132(5):056701, 2024

    Xiaodong Zhou, Wanxiang Feng, Run-Wu Zhang, Libor ˇSmejkal, Jairo Sinova, Yuriy Mokrousov, and Yugui Yao. Crystal thermal transport in altermagnetic ruo 2.Phys- ical Review Letters, 132(5):056701, 2024

    work page 2024

  17. [17]

    Ex- perimental evidence of n´ eel-order-driven magneto-optical kerr effect in an altermagnetic insulator.Physical Review Letters, 136(3):036701, 2026

    Haolin Pan, Rui-Chun Xiao, Jiahao Han, Hongxing Zhu, Junxue Li, Qian Niu, Yang Gao, and Dazhi Hou. Ex- perimental evidence of n´ eel-order-driven magneto-optical kerr effect in an altermagnetic insulator.Physical Review Letters, 136(3):036701, 2026

    work page 2026

  18. [18]

    Symmetry-driven giant magneto-optical kerr effects in altermagnetic insu- lator.Chinese Physics Letters, 2026

    Jiaxin Luo, Xiaodong Zhou, Jinxuan Liang, Ledong Wang, Qiuyun Zhou, Yong Jiang, Wenhong Wang, Yugui Yao, Luyi Yang, and Wanjun Jiang. Symmetry-driven giant magneto-optical kerr effects in altermagnetic insu- lator.Chinese Physics Letters, 2026

    work page 2026

  19. [19]

    X- ray magnetic circular dichroism of altermagnetα-Fe 2O3 based on multiplet ligand-field theory using wannier or- bitals.arXiv preprint arXiv:2512.11664, 2025

    Ruiwen Xie, Hamza Zerdoumi, and Hongbin Zhang. X- ray magnetic circular dichroism of altermagnetα-Fe 2O3 based on multiplet ligand-field theory using wannier or- bitals.arXiv preprint arXiv:2512.11664, 2025

    work page arXiv 2025

  20. [20]

    X-ray magnetic circular dichro- ism in altermagneticα-mnte.Physical Review Letters, 132(17):176701, 2024

    A Hariki, A Dal Din, OJ Amin, T Yamaguchi, A Badura, D Kriegner, KW Edmonds, RP Campion, P Wadley, D Backes, et al. X-ray magnetic circular dichro- ism in altermagneticα-mnte.Physical Review Letters, 132(17):176701, 2024

    work page 2024

  21. [21]

    Ferroelectric switchable al- termagnetism.Physical Review Letters, 134(10):106802, 2025

    Mingqiang Gu, Yuntian Liu, Haiyuan Zhu, Kunihiro Yananose, Xiaobing Chen, Yongkang Hu, Alessandro Stroppa, and Qihang Liu. Ferroelectric switchable al- termagnetism.Physical Review Letters, 134(10):106802, 2025

    work page 2025

  22. [22]

    Optical signatures of spin symmetries in unconventional magnets.Physical Review Letters, 134(19):196907, 2025

    Javier Sivianes, Flaviano Jos´ e dos Santos, and Julen Iba˜ nez-Azpiroz. Optical signatures of spin symmetries in unconventional magnets.Physical Review Letters, 134(19):196907, 2025

    work page 2025

  23. [23]

    Giant bulk spin photovoltaic effect in the two- dimensional altermagnetic multiferroics vo x 2.Physical Review B, 112(10):104427, 2025

    Yao Yang. Giant bulk spin photovoltaic effect in the two- dimensional altermagnetic multiferroics vo x 2.Physical Review B, 112(10):104427, 2025

    work page 2025

  24. [24]

    Non- linear photocurrent as a hallmark of altermagnet.ACS nano, 19(26):23620–23628, 2025

    Xiao Jiang, Uiseok Jeong, Shunsuke Sato, Dongbin Shin, Kazuhiro Yabana, Binghai Yan, and Noejung Park. Non- linear photocurrent as a hallmark of altermagnet.ACS nano, 19(26):23620–23628, 2025

    work page 2025

  25. [25]

    Crystal symmetry selected pure spin photocur- rent in altermagnetic insulators.Physical Review B, 111(19):195210, 2025

    Ruizhi Dong, Ranquan Cao, Dian Tan, and Ruixiang Fei. Crystal symmetry selected pure spin photocur- rent in altermagnetic insulators.Physical Review B, 111(19):195210, 2025

    work page 2025

  26. [26]

    Magnetic geometry induced quantum geom- etry and nonlinear transports.Nature Communications, 16(1):4882, 2025

    Haiyuan Zhu, Jiayu Li, Xiaobing Chen, Yutong Yu, and Qihang Liu. Magnetic geometry induced quantum geom- etry and nonlinear transports.Nature Communications, 16(1):4882, 2025

    work page 2025

  27. [27]

    Magndata: towards a database of magnetic structures

    Samuel V Gallego, J Manuel Perez-Mato, Luis Elcoro, Emre S Tasci, Robert M Hanson, Koichi Momma, Mois I Aroyo, and Gotzon Madariaga. Magndata: towards a database of magnetic structures. i. the commensurate case.Applied Crystallography, 49(5):1750–1776, 2016

    work page 2016

  28. [28]

    High- throughput screening and automated processing toward novel topological insulators.The journal of physical chemistry letters, 9(21):6224–6231, 2018

    Zeying Zhang, Run-Wu Zhang, Xinru Li, Klaus Koepernik, Yugui Yao, and Hongbin Zhang. High- throughput screening and automated processing toward novel topological insulators.The journal of physical chemistry letters, 9(21):6224–6231, 2018

    work page 2018

  29. [29]

    N´ eel vector-dependent anoma- lous transport in altermagnetic metal crsb.npj Quantum Materials, 10(1):47, 2025

    Tianye Yu, Ijaz Shahid, Peitao Liu, Ding-Fu Shao, Xing- Qiu Chen, and Yan Sun. N´ eel vector-dependent anoma- lous transport in altermagnetic metal crsb.npj Quantum Materials, 10(1):47, 2025

    work page 2025

  30. [30]

    Strain-dependent nonlinear variation of the anomalous hall effect in ruo 2.Physical Review B, 112(22):224318, 2025

    Tianxiao Liang, Fanhan Kong, Jijun Zhao, and Xue Jiang. Strain-dependent nonlinear variation of the anomalous hall effect in ruo 2.Physical Review B, 112(22):224318, 2025

    work page 2025

  31. [31]

    Canted an- tiferromagnetic order in the monoaxial chiral magnets v 11 1/3 tas 2 and v 1/3 nbs 2.Physical Review Materials, 4(5):054416, 2020

    Kannan Lu, Deepak Sapkota, Lisa DeBeer-Schmitt, Yan Wu, HB Cao, Norman Mannella, David Mandrus, Adam A Aczel, and Gregory J MacDougall. Canted an- tiferromagnetic order in the monoaxial chiral magnets v 11 1/3 tas 2 and v 1/3 nbs 2.Physical Review Materials, 4(5):054416, 2020

    work page 2020

  32. [32]

    Mul- tifunctionality of single-atom-thick 2d magnetic atoms in nanolaminated m2ax: Toward permanent magnets and topological properties.Advanced Physics Research, 4(6):2400181, 2025

    Chen Shen, Fu Li, Yixuan Zhang, Ruiwen Xie, Ilias Samathrakis, Bing Han, and Hongbin Zhang. Mul- tifunctionality of single-atom-thick 2d magnetic atoms in nanolaminated m2ax: Toward permanent magnets and topological properties.Advanced Physics Research, 4(6):2400181, 2025

    work page 2025

  33. [33]

    Origin of the anomalous hall effect in cr-doped ruo 2

    Andriy Smolyanyuk, Libor ˇSmejkal, and Igor I Mazin. Origin of the anomalous hall effect in cr-doped ruo 2. Physical Review B, 111(6):064406, 2025

    work page 2025

  34. [34]

    Doping-induced variation of anomalous hall effect in the magnetic weyl-kondo metal candidate ceco 1- x fe x ge 3.Physical Review B, 112(24):245116, 2025

    Tomomi Furuhashi, Keisuke Hozawa, Yusuke Kozuka, Yoshihiro Tsujimoto, Kazunari Yamaura, and Jun Fu- jioka. Doping-induced variation of anomalous hall effect in the magnetic weyl-kondo metal candidate ceco 1- x fe x ge 3.Physical Review B, 112(24):245116, 2025

    work page 2025

  35. [35]

    B. J. Kim, Hosub Jin, S. J. Moon, J.-Y. Kim, B.-G. Park, C. S. Leem, Jaejun Yu, T. W. Noh, C. Kim, S.- J. Oh, J.-H. Park, V. Durairaj, G. Cao, and E. Roten- berg. Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4.Physical Review Letters, 101(7):076402, 2008

    work page 2008

  36. [36]

    Moretti Sala, K

    M. Moretti Sala, K. Ohgushi, A. Al-Zein, Y. Hirata, G. Monaco, and M. Krisch. CaIrO 3: A Spin-Orbit Mott Insulator Beyond the J eff = 1/2 Ground State.Physical Review Letters, 112(17):176402, 2014

    work page 2014

  37. [37]

    Effective J eff = 1/2 Insulating State in Ruddlesden- Popper Iridates: An LDA+DMFT Study.Physical Re- view Letters, 111(24):246402, 2013

    Hongbin Zhang, Kristjan Haule, and David Vanderbilt. Effective J eff = 1/2 Insulating State in Ruddlesden- Popper Iridates: An LDA+DMFT Study.Physical Re- view Letters, 111(24):246402, 2013

    work page 2013

  38. [38]

    Recent advances of bulk photovoltaic effect in exotic quantum materials: Progress and challenges

    Yiwei Zhao, Qianqian Xue, Xingchi Mu, Hanli Cui, and Jian Zhou. Recent advances of bulk photovoltaic effect in exotic quantum materials: Progress and challenges. Advanced Materials, page e17783, 2026

    work page 2026

  39. [39]

    Recent progress in the theory of bulk photovoltaic effect.Chemical Physics Reviews, 4(1), 2023

    Zhenbang Dai and Andrew M Rappe. Recent progress in the theory of bulk photovoltaic effect.Chemical Physics Reviews, 4(1), 2023

    work page 2023

  40. [40]

    First princi- ples calculation of the shift current photovoltaic effect in ferroelectrics.Physical Review Letters, 109(11):116601, 2012

    Steve M Young and Andrew M Rappe. First princi- ples calculation of the shift current photovoltaic effect in ferroelectrics.Physical Review Letters, 109(11):116601, 2012

    work page 2012

  41. [41]

    Ferroicity-driven non- linear photocurrent switching in time-reversal invariant ferroic materials.Science advances, 5(8):eaav9743, 2019

    Hua Wang and Xiaofeng Qian. Ferroicity-driven non- linear photocurrent switching in time-reversal invariant ferroic materials.Science advances, 5(8):eaav9743, 2019

    work page 2019

  42. [42]

    Shift current anomalous photovoltaics in a double perovskite ferroelectric.Proceedings of the National Academy of Sciences, 123(15):e2518381123, 2026

    Linjie Wei, Fu Li, Yi Liu, Hongbin Zhang, Junhua Luo, and Zhihua Sun. Shift current anomalous photovoltaics in a double perovskite ferroelectric.Proceedings of the National Academy of Sciences, 123(15):e2518381123, 2026

    work page 2026

  43. [43]

    Enhanced shift currents in monolayer 2d ges and sns by strain- induced band gap engineering.ACS omega, 5(28):17207– 17214, 2020

    Ngeywo Tolbert Kaner, Yadong Wei, Yingjie Jiang, Weiqi Li, Xiaodong Xu, Kaijuan Pang, Xingji Li, Jianqun Yang, YongYuan Jiang, Guiling Zhang, et al. Enhanced shift currents in monolayer 2d ges and sns by strain- induced band gap engineering.ACS omega, 5(28):17207– 17214, 2020

    work page 2020

  44. [44]

    Tunable visible-light shift current in strain-engineered ferroelectric perovskite cspbi3.Applied Physics Express, 18(12):121001, 2025

    Yedija Yusua Sibuea Teweng, Naoya Yamaguchi, and Fumiyuki Ishii. Tunable visible-light shift current in strain-engineered ferroelectric perovskite cspbi3.Applied Physics Express, 18(12):121001, 2025

    work page 2025

  45. [45]

    High-efficiency bulk photovoltaic effect with ferroelectric-increased shift current.Nature Communications, 16(1):9839, 2025

    Pu Feng, Zhihao Gong, Baoyu Wang, Zhongyi Wang, Haoran Xu, Lingrui Zou, Chen Liu, Xun Han, Yingchun Cheng, Bin Yu, et al. High-efficiency bulk photovoltaic effect with ferroelectric-increased shift current.Nature Communications, 16(1):9839, 2025

    work page 2025

  46. [46]

    Ab initio calculation of the shift photocurrent by wannier interpolation.Physical Review B, 97(24):245143, 2018

    Julen Iba˜ nez-Azpiroz, Stepan S Tsirkin, and Ivo Souza. Ab initio calculation of the shift photocurrent by wannier interpolation.Physical Review B, 97(24):245143, 2018

    work page 2018

  47. [47]

    Gap-state engineering of visible-light-active ferroelectrics for photovoltaic applications.Nature communications, 8(1):207, 2017

    Hiroki Matsuo, Yuji Noguchi, and Masaru Miyayama. Gap-state engineering of visible-light-active ferroelectrics for photovoltaic applications.Nature communications, 8(1):207, 2017

    work page 2017

  48. [48]

    Low-frequency divergence and quantum geometry of the bulk photovoltaic effect in topological semimetals.Phys- ical Review X, 10(4):041041, 2020

    Junyeong Ahn, Guang-Yu Guo, and Naoto Nagaosa. Low-frequency divergence and quantum geometry of the bulk photovoltaic effect in topological semimetals.Phys- ical Review X, 10(4):041041, 2020

    work page 2020

  49. [49]

    Large terahertz photovoltaic effect enhanced by phonon excitations in ferroelectric semiconductor sbsi

    Yoshihiro Okamura, Guang-Yu Guo, Yoshio Kaneko, Masao Nakamura, Masato Sotome, Naoki Ogawa, Masashi Kawasaki, Yoshinori Tokura, and Youtarou Takahashi. Large terahertz photovoltaic effect enhanced by phonon excitations in ferroelectric semiconductor sbsi. Science Advances, 12(10):eadw9796, 2026

    work page 2026

  50. [50]

    Projector augmented-wave method

    Peter E Bl¨ ochl. Projector augmented-wave method. Physical Review B, 50(24):17953, 1994

    work page 1994

  51. [51]

    Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Physical Review B, 54(16):11169, 1996

    Georg Kresse and J¨ urgen Furthm¨ uller. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.Physical Review B, 54(16):11169, 1996

    work page 1996

  52. [52]

    Generalized gradient approximation made simple.Phys- ical Review Letters, 77(18):3865, 1996

    John P Perdew, Kieron Burke, and Matthias Ernzerhof. Generalized gradient approximation made simple.Phys- ical Review Letters, 77(18):3865, 1996

    work page 1996

  53. [53]

    An updated version of wannier90: A tool for obtaining maximally-localised wannier functions.Com- puter Physics Communications, 185(8):2309–2310, 2014

    Arash A Mostofi, Jonathan R Yates, Giovanni Pizzi, Young-Su Lee, Ivo Souza, David Vanderbilt, and Nicola Marzari. An updated version of wannier90: A tool for obtaining maximally-localised wannier functions.Com- puter Physics Communications, 185(8):2309–2310, 2014

    work page 2014

  54. [54]

    High performance wannier interpola- tion of berry curvature and related quantities with wan- nierberri code.npj Computational Materials, 7(1):33, 2021

    Stepan S Tsirkin. High performance wannier interpola- tion of berry curvature and related quantities with wan- nierberri code.npj Computational Materials, 7(1):33, 2021

    work page 2021

  55. [55]

    The boltzmann equation in the theory of electrical conduction in metals.Proceedings of the Phys- ical Society, 71(4):585, 1958

    DA Greenwood. The boltzmann equation in the theory of electrical conduction in metals.Proceedings of the Phys- ical Society, 71(4):585, 1958

    work page 1958