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arxiv: 2506.13675 · v2 · submitted 2025-06-16 · ❄️ cond-mat.mtrl-sci · cond-mat.mes-hall· cond-mat.other· cond-mat.str-el· physics.app-ph

Significant first-principles electron-phonon coupling effects in the LiZnAs and ScAgC half-Heusler thermoelectrics

Vinod Kumar Solet , Sudhir K. Pandey This is my paper

Pith reviewed 2026-05-19 09:15 UTC · model grok-4.3

classification ❄️ cond-mat.mtrl-sci cond-mat.mes-hallcond-mat.othercond-mat.str-elphysics.app-ph
keywords half-Heuslerelectron-phonon couplingthermoelectricsBoltzmann transportnanostructuringLiZnAsScAgCfigure of merit
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The pith

First-principles calculations reveal significant electron-phonon coupling effects leading to high zT in LiZnAs and ScAgC half-Heuslers.

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

The paper conducts comprehensive first-principles computations of electron-phonon interactions in LiZnAs and ScAgC half-Heusler compounds to accurately estimate their thermoelectric properties. It examines electron and phonon dispersions, temperature renormalization of electronic states, and solves the Boltzmann transport equation using various relaxation time approximations including CRTA, SERTA, and MRTA. Phonon-limited mobilities are assessed and lattice thermal conductivity is reduced through nanostructuring. This leads to a highest zT of 1.05 in bulk LiZnAs at 900 K with 10^18 cm^{-3} doping under MRTA, increasing to 1.53 for 20 nm samples, and similar improvements for ScAgC. The work shows the importance of including intrinsic e-ph scattering for realistic TE performance predictions.

Core claim

By performing first-principles calculations of electron-phonon coupling and solving the Boltzmann transport equation under momentum relaxation time approximation, the authors demonstrate that LiZnAs achieves a zT of 1.05 at 900 K with 10^18 cm^{-3} electron doping, increasing to 1.53 in 20 nm nanostructured samples, while ScAgC reaches 0.78 and 1.0 under the same conditions.

What carries the argument

First-principles electron-phonon coupling strengths used to determine scattering rates in the linearized Boltzmann transport equation under different relaxation time approximations.

If this is right

  • Including e-ph coupling provides more accurate estimates of carrier mobilities and Seebeck coefficients than simpler approximations.
  • Nanostructuring at 20 nm boosts zT by reducing lattice thermal conductivity while electronic properties stay similar.
  • Different relaxation time schemes like SERTA and MRTA yield comparable trends in transport properties.
  • These compounds are viable for high-temperature thermoelectric applications with proper engineering.

Where Pith is reading between the lines

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

  • Similar first-principles approaches could be used to evaluate other half-Heusler compounds for thermoelectric potential.
  • The impact of temperature-induced electronic state renormalization might need further investigation for even higher temperatures.
  • Combining this with additional optimization strategies like band engineering could lead to even higher zT values.
  • Experimental verification of the predicted zT in nanostructured samples would confirm the modeling assumptions.

Load-bearing premise

That nanostructuring to 20 nm reduces only the lattice thermal conductivity while the electronic transport coefficients and electron-phonon scattering rates remain essentially the same.

What would settle it

Direct measurement of the thermoelectric figure of merit in a 20 nm grain boundary LiZnAs sample at 900 K with 10^18 cm^{-3} electron doping; deviation from 1.53 would challenge the prediction.

Figures

Figures reproduced from arXiv: 2506.13675 by Sudhir K. Pandey, Vinod Kumar Solet.

Figure 1
Figure 1. Figure 1: FIG. 1. Renormalization and temperature dependence of the V [PITH_FULL_IMAGE:figures/full_fig_p004_1.png] view at source ↗
Figure 2
Figure 2. Figure 2: FIG. 2. Temperature-dependent electron and hole mobilitie [PITH_FULL_IMAGE:figures/full_fig_p005_2.png] view at source ↗
Figure 3
Figure 3. Figure 3: FIG. 3. The Seebeck coefficients of n-type of (a) LiZnAs and (b) [PITH_FULL_IMAGE:figures/full_fig_p006_3.png] view at source ↗
Figure 6
Figure 6. Figure 6: FIG. 6. Temperature-dependent lattice thermal conductivi [PITH_FULL_IMAGE:figures/full_fig_p007_6.png] view at source ↗
Figure 5
Figure 5. Figure 5: FIG. 5. Electronic thermal conductivity of n-type of (a) LiZ [PITH_FULL_IMAGE:figures/full_fig_p007_5.png] view at source ↗
Figure 7
Figure 7. Figure 7: FIG. 7. Figure of merit ( [PITH_FULL_IMAGE:figures/full_fig_p007_7.png] view at source ↗
Figure 8
Figure 8. Figure 8: FIG. 8. (a) Normalized cumulative lattice thermal conducti [PITH_FULL_IMAGE:figures/full_fig_p008_8.png] view at source ↗
read the original abstract

The half-Heusler (hH) compounds are currently considered promising thermoelectric (TE) materials due to their favorable thermopower and electrical conductivity. Accurate estimates of these properties are therefore highly desirable and require a detailed understanding of the microscopic mechanisms that govern transport. To enable such estimations, we carry out comprehensive first-principles computations of one of the primary factors limiting carrier transport, namely the electron-phonon ($e-ph$) interaction, in LiZnAs and ScAgC. Our study first investigates their electron and phonon dispersions and then examines the temperature-induced renormalization of the electronic states. We then solve the Boltzmann transport equation (BTE) under multiple relaxation-time approximations (RTAs) to evaluate the carrier transport properties. Phonon-limited electron and hole mobilities are comparatively assessed using the linearized self-energy and momentum RTAs (SERTA and MRTA), and the exact or iterative BTE (IBTE) solutions within $e-ph$ coupling. Electrical transport coefficients for TE performance are also comparatively analyzed under the constant RTA (CRTA), SERTA, and MRTA schemes. The lattice thermal conductivity, determined from phonon-phonon interaction, is further reduced through nanostructuring techniques. The bulk LiZnAs (ScAgC) compound achieves the highest figure of merit ($zT$) of 1.05 (0.78) at 900 K with an electron doping concentration of 10$^{18}$ (10$^{19}$) cm$^{-3}$ under the MRTA scheme. This value significantly increases to 1.53 (1.0) for a 20 nm nanostructured sample. The remarkably high $zT$ achieved through inherently present phonon-induced electron scattering effects, combined with grain-boundary engineering, opens a promising path for discovering highly efficient and accurate next-generation hH TEs.

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

2 major / 3 minor

Summary. The manuscript reports first-principles calculations of electron-phonon coupling in the half-Heusler compounds LiZnAs and ScAgC. It examines electron and phonon dispersions, temperature-induced electronic-state renormalization, and solves the Boltzmann transport equation under SERTA, MRTA, and IBTE schemes to obtain phonon-limited mobilities and thermoelectric transport coefficients. Lattice thermal conductivity is computed from phonon-phonon interactions and further reduced to model 20 nm nanostructuring. The central results are peak zT values of 1.05 (bulk) rising to 1.53 (nanostructured) for LiZnAs and 0.78 rising to 1.0 for ScAgC at 900 K under MRTA with electron doping of 10^18 and 10^19 cm^{-3}, respectively.

Significance. If the modeling assumptions hold, the work demonstrates the quantitative impact of accurate e-ph scattering rates on thermoelectric performance predictions in half-Heuslers and shows that grain-boundary engineering can substantially raise zT by lowering only κ_L. The systematic comparison of multiple relaxation-time approximations (CRTA, SERTA, MRTA, IBTE) provides a useful robustness check on the electronic coefficients. These concrete, doping- and temperature-specific predictions could inform targeted experimental synthesis and nanostructuring efforts.

major comments (2)
  1. [Abstract and Methods] Abstract and Methods: The reported zT increase to 1.53 (LiZnAs) and 1.0 (ScAgC) for 20 nm nanostructured samples is obtained by reducing only the phonon-limited lattice thermal conductivity while taking electronic transport coefficients (σ, S, κ_e) directly from the bulk e-ph IBTE/MRTA solutions. This modeling implicitly assumes electron mean free paths at the stated doping levels and 900 K remain ≪ 20 nm so that an additional grain-boundary scattering term (e.g., τ_boundary^{-1} = v_g / d) can be neglected in the BTE; no such term, mean-free-path calculation, or justification appears in the methods description.
  2. [Results] Results section (zT figures): The headline zT values lack reported uncertainties, convergence tests with respect to k/q-point sampling or energy cutoff for the e-ph matrix elements, or sensitivity analysis to the chosen doping concentrations; this makes the quantitative claims (especially the factor-of-1.5 enhancement upon nanostructuring) dependent on standard but unverified computational choices.
minor comments (3)
  1. [Introduction] The abstract states that 'phonon-induced electron scattering effects' are inherently present, but the introduction could more explicitly contrast this with prior constant-relaxation-time studies on half-Heuslers.
  2. Figure captions and text should clarify whether the nanostructured κ_L reduction is applied uniformly across all temperatures or scaled from the 900 K value.
  3. A few minor typographical inconsistencies appear in the doping notation (10^{18} vs. 10^18) between abstract and main text.

Simulated Author's Rebuttal

2 responses · 0 unresolved

We thank the referee for the careful and constructive review of our manuscript. The comments have helped us identify areas where additional clarification and supporting analysis will strengthen the presentation. We address each major comment below and indicate the revisions made to the manuscript.

read point-by-point responses

  1. Referee: [Abstract and Methods] Abstract and Methods: The reported zT increase to 1.53 (LiZnAs) and 1.0 (ScAgC) for 20 nm nanostructured samples is obtained by reducing only the phonon-limited lattice thermal conductivity while taking electronic transport coefficients (σ, S, κ_e) directly from the bulk e-ph IBTE/MRTA solutions. This modeling implicitly assumes electron mean free paths at the stated doping levels and 900 K remain ≪ 20 nm so that an additional grain-boundary scattering term (e.g., τ_boundary^{-1} = v_g / d) can be neglected in the BTE; no such term, mean-free-path calculation, or justification appears in the methods description.

    Authors: We agree that the nanostructuring model relies on an implicit assumption that electron mean free paths remain much shorter than the 20 nm grain size at the temperatures and doping levels considered, allowing us to apply the reduction only to κ_L. In the revised manuscript we have added an explicit calculation of the electron mean free paths extracted from the group velocities and momentum relaxation times obtained in the BTE solutions. These lengths are shown to be well below 20 nm, providing the required justification for omitting an additional grain-boundary scattering term for the electronic transport. The new analysis and a short discussion of its implications have been inserted into the Methods section. revision: yes

  2. Referee: [Results] Results section (zT figures): The headline zT values lack reported uncertainties, convergence tests with respect to k/q-point sampling or energy cutoff for the e-ph matrix elements, or sensitivity analysis to the chosen doping concentrations; this makes the quantitative claims (especially the factor-of-1.5 enhancement upon nanostructuring) dependent on standard but unverified computational choices.

    Authors: We acknowledge that explicit documentation of convergence and sensitivity was not included in the original submission. The calculations were performed with k- and q-grids and energy cutoffs that had been verified for convergence during the study, yet these tests were not reported. In the revised manuscript we have added a dedicated paragraph in the Methods section that presents the convergence behavior with respect to k/q-point sampling density and the energy cutoff used for the electron-phonon matrix elements. We have also included a sensitivity analysis showing the variation of the peak zT values when the doping concentration is shifted by ±20 % around the reported optima. These additions demonstrate the robustness of the quantitative results. revision: yes

Circularity Check

0 steps flagged

No significant circularity; zT values follow from independent first-principles BTE solutions

full rationale

The paper computes electron and phonon dispersions, temperature renormalization, and solves the BTE under SERTA, MRTA, and IBTE schemes using ab-initio e-ph matrix elements to obtain electronic transport coefficients and phonon-limited mobilities. Lattice thermal conductivity is obtained separately from phonon-phonon interactions and then scaled down for the 20 nm nanostructure case. These steps are sequential computations rather than self-definitional or fitted-input renamings; doping concentrations are chosen for optimization but do not enter the equations as the target quantity itself. No load-bearing self-citation chain or ansatz smuggling is required for the central zT results, which remain externally falsifiable against measured transport data.

Axiom & Free-Parameter Ledger

2 free parameters · 2 axioms · 0 invented entities

The central claims rest on standard first-principles assumptions rather than new free parameters or invented entities; doping concentrations and grain size are chosen inputs for optimization.

free parameters (2)
  • electron doping concentration
    Values of 10^18 and 10^19 cm^{-3} are selected to maximize reported zT; they are not derived from the calculation itself.
  • nanostructure grain size
    20 nm is chosen to illustrate the reduction in lattice thermal conductivity.
axioms (2)
  • domain assumption Density functional theory accurately describes the electronic and phonon dispersions of these half-Heusler compounds
    Invoked when computing the base dispersions before adding e-ph coupling.
  • domain assumption The Boltzmann transport equation with relaxation-time approximations sufficiently captures phonon-limited carrier transport
    Used to obtain mobilities and thermoelectric coefficients from the computed scattering rates.

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Works this paper leans on

70 extracted references · 70 canonical work pages

  1. [1]

    These values are furthe r reduced as T increases due to enhanced phonon-phonon scat- tering, reaching ∼ 1.8 and 2.4 Wm − 1 K− 1, respectively, at 900 K

    The calcu- lated room-temperature values are ∼ 5.5 and 7.4 Wm − 1 K− 1 for LiZnAs and ScAgC, respectively. These values are furthe r reduced as T increases due to enhanced phonon-phonon scat- tering, reaching ∼ 1.8 and 2.4 Wm − 1 K− 1, respectively, at 900 K. The calculated values for both hH materials at both tem- peratures are very similar to those of m...

    work page

  2. [2]

    Z. Dong, J. Luo, C. Wang, Y . Jiang, S. Tan, Y . Zhang, Y . Grin, Z. Yu, K. Guo, J. Zhang, and W. Zhang, Half- Heusler-like compounds with wide continuous compositions and tunable p-to n-type semiconducting thermoelectrics, Nat. Commun. 13, 35 (2022)

    work page 2022

  3. [3]

    J.-W. G. Bos and R. A. Downie, Half-Heusler thermoelectrics: a complex class of materials, J. Phys.: Condens. Matter 26, 433201 (2014)

    work page 2014

  4. [4]

    T. Zhu, C. Fu, H. Xie, Y . Liu, and X. Zhao, High efficiency half-Heusler thermoelectric materials for energy harvest ing, Adv. Energy Mater. 5, 1500588 (2015)

    work page 2015

  5. [5]

    H. Zhu, W. Li, A. Nozariasbmarz, N. Liu, Y . Zhang, S. Priya, and B. Poudel, Half-Heusler alloys as emerg- ing high power density thermoelectric cooling materials, Nat. Commun. 14, 3300 (2023)

    work page 2023

  6. [6]

    C. Fu, T. Zhu, Y . Liu, H. Xie, and X. Zhao, Band en- gineering of high performance p-type FeNbSb based half- Heusler thermoelectric materials for figure of merit zT¿1, Energy Environ. Sci. 8, 216 (2015)

    work page 2015

  7. [7]

    C. Fu, S. Bai, Y . Liu, Y . Tang, L. Chen, X. Zhao, and T. Zhu, Realizing high figure of merit in heavy-band p-type half-Heusler thermoelectric materials, Nat. Commun. 6, 8144 (2015)

    work page 2015

  8. [8]

    J. Yang, H. Li, T. Wu, W. Zhang, L. Chen, and J. Yang, Evaluation of half-Heusler compounds as thermoelectric ma - terials based on the calculated electrical transport prope rties, Adv. Funct. Mater. 18, 2880 (2008)

    work page 2008

  9. [9]

    Samsonidze and B

    G. Samsonidze and B. Kozinsky, Accelerated screening of thermoelectric materials by first- principles computations of electron–phonon scattering, Adv. Energy Mater. 8, 1800246 (2018)

    work page 2018

  10. [10]

    Rogl and P

    G. Rogl and P. F. Rogl, Development of thermoelectric half- Heusler alloys over the past 25 years, Crystals 13, 1152 (2023)

    work page 2023

  11. [11]

    S. S. Shastri and S. K. Pandey, Theory of energy conversion be- tween heat and electricity, in Thermoelectricity and Advanced Thermoelectric Materials, Woodhead Publishing Series in Elec- tronic and Optical Materials, edited by R. Kumar and R. Singh (Woodhead Publishing, Duxford, 2021) pp. 21–53

    work page 2021

  12. [12]

    C. Uher, J. Yang, S. Hu, D. T. Morelli, and G. P. Meisner, Transport properties of pure and doped MNiSn (M=Zr, Hf), Phys. Rev. B 59, 8615 (1999)

    work page 1999

  13. [13]

    S. S. Shastri and S. K. Pandey, Thermoelectric properties, efficiency and thermal expansion of Zr- NiSn half-Heusler by first-principles calculations, J. Phys.: Condens. Matter. 32, 355705 (2020)

    work page 2020

  14. [14]

    Zeeshan, H

    M. Zeeshan, H. K. Singh, J. van den Brink, and H. C. Kandpal, Ab initio design of new cobalt- based half-Heusler materials for thermoelectric applicat ions, Phys. Rev. Mater. 1, 075407 (2017)

    work page 2017

  15. [15]

    T. Graf, C. Felser, and S. S. P. Parkin, Sim- ple rules for the understanding of Heusler compounds, Prog. Solid State Chem. 39, 1 (2011)

    work page 2011

  16. [16]

    Carrete, W

    J. Carrete, W. Li, N. Mingo, S. Wang, and S. Cur- tarolo, Finding unprecedentedly low-thermal-conductivity half- Heusler semiconductors via high-throughput materials mod el- ing, Phys. Rev. X 4, 011019 (2014)

    work page 2014

  17. [17]

    Casper, T

    F. Casper, T. Graf, S. Chadov, B. Balke, and C. Felser, Half- Heusler compounds: novel materials for energy and spintron ic applications, Semicond. Sci. Technol. 27, 063001 (2012)

    work page 2012

  18. [18]

    W. Xie, A. Weidenkaff, X. Tang, Q. Zhang, J. Poon, and T. M. Tritt, Recent advances in nanostructured thermoelectric h alf- Heusler compounds, Nanomaterials 2, 379 (2012)

    work page 2012

  19. [19]

    Beretta, N

    D. Beretta, N. Neophytou, J. M. Hodges, and et al., Thermoelectrics: From history, a window to the future, Mater. Sci. Eng. R Rep. 138, 100501 (2019)

    work page 2019

  20. [20]

    Pecunia, S

    V . Pecunia, S. R. P. Silva, J. D. Phillips, and et al., Roadmap on energy harvesting materials, J. Phys. Mater. 6, 042501 (2023)

    work page 2023

  21. [21]

    Sakurada and N

    S. Sakurada and N. Shutoh, Effect of Ti substitution on the the r- moelectric properties of (Zr,Hf)NiSn half-Heusler compou nds, Appl. Phys. Lett. 86, 082105 (2005) . 10

    work page 2005

  22. [22]

    S. Liu, Y . Hu, S. Dai, Z. Dong, G. Wu, J. Yang, and J. Luo, Synergistically optimizing electrical and ther - mal transport properties of ZrCoSb through Ru doping, ACS Appl. Energy Mater. 4, 13997 (2021)

    work page 2021

  23. [23]

    Tran ˚as, O

    R. Tran ˚as, O. M. Løvvik, and K. Berland, Attaining low lattice thermal conductivity in Half-Heusler sublatti ce solid solutions: Which substitution site is most effective? , Electron. Mater. 3, 1 (2022)

    work page 2022

  24. [24]

    Joshi, X

    G. Joshi, X. Yan, H. Wang, W. Liu, G. Chen, and Z. Ren, Enhancement in thermoelectric figure-of-merit of an n-type half-Heusler compound by the nanocomposite approach, Adv. Energy Mater. 1, 643 (2011)

    work page 2011

  25. [25]

    J. Park, A. M. Ganose, and Y . Xia, Advances in theory and computational methods for next-generation thermoelectri c ma- terials, Appl. Phys. Rev. 12, 011339 (2025)

    work page 2025

  26. [26]

    N. W. Ashcroft and N. D. Mermin, Solid State Physics (Holt, Rinehart and Winston, New Y ork, 1976)

    work page 1976

  27. [27]

    Bernardi, First-principles dynamics of electrons and phonons, Eur

    M. Bernardi, First-principles dynamics of electrons and phonons, Eur. Phys. J. B 89, 1 (2016)

    work page 2016

  28. [28]

    J. Zhou, B. Liao, and G. Chen, First-principles calculation s of thermal, electrical, and thermoelectric transport proper ties of semiconductors, Semicond. Sci. Technol. 31, 043001 (2016)

    work page 2016

  29. [29]

    Ponc ´e, W

    S. Ponc ´e, W. Li, S. Reichardt, and F. Giustino, First- principles calculations of charge carrier mobility and con duc- tivity in bulk semiconductors and two-dimensional materia ls, Rep. Prog. Phys. 83, 036501 (2020)

    work page 2020

  30. [30]

    Giustino, Electron-phonon interactions from first princ iples, Rev

    F. Giustino, Electron-phonon interactions from first princ iples, Rev. Mod. Phys. 89, 015003 (2017)

    work page 2017

  31. [31]

    J. M. Ziman, Electrons and Phonons: The Theory of Transport Phenomena in Solids (Clarendon Press, Oxford, 1960)

    work page 1960

  32. [32]

    Giustino, S

    F. Giustino, S. G. Louie, and M. L. Cohen, Electron- phonon renormalization of the direct band gap of diamond, Phys. Rev. Lett. 105, 265501 (2010)

    work page 2010

  33. [33]

    Antonius, S

    G. Antonius, S. Ponc ´e, P. Boulanger, M. C ˆot´e, and X. Gonze, Many-body effects on the zero-point renormalization of the band structure, Phys. Rev. Lett. 112, 215501 (2014)

    work page 2014

  34. [34]

    Ponc ´e, Y

    S. Ponc ´e, Y . Gillet, J. Laflamme Janssen, A. Marini, M. Verstraete, and X. Gonze, Temperature dependence of the electronic structure of semiconductors and insulators , J. Chem. Phys. 143, 102813 (2015)

    work page 2015

  35. [35]

    Ponc ´e, J.-M

    S. Ponc ´e, J.-M. Lihm, and C.-H. Park, Verification and validation of zero-point electron-phonon renormalizatio n of the bandgap, mass enhancement, and spectral functions, npj Comput. Mater. 11, 117 (2025)

    work page 2025

  36. [36]

    B. Qiu, Z. Tian, A. Vallabhaneni, B. Liao, J. M. Mendoza, O. D. Restrepo, X. Ruan, and G. Chen, First-principles simulatio n of electron mean-free-path spectra and thermoelectric prope rties in silicon, EPL 109, 57006 (2015)

    work page 2015

  37. [37]

    Minnich, M

    A. Minnich, M. S. Dresselhaus, Z. Ren, and G. Chen, Bulk nanostructured thermoelectric materials: current resear ch and future prospects, Energy Environ. Sci. 2, 466 (2009)

    work page 2009

  38. [38]

    V . K. Solet and S. K. Pandey, Band gap renormalization, carrier mobility, and transport in Mg 2Si and Ca 2Si: Ab initio scattering and Boltzmann transport equation study, Phys. Rev. B 111, 205203 (2025)

    work page 2025

  39. [39]

    Gautier, X

    R. Gautier, X. Zhang, L. Hu, L. Yu, Y . Lin, T. O. Sunde, D. Chon, K. R. Poeppelmeier, and A. Zunger, Prediction and accelerat ed laboratory discovery of previously unknown 18-electron AB X compounds, Nature Chem 10.1038/nchem.2207

    work page doi:10.1038/nchem.2207

  40. [40]

    Y . O. Ciftci and S. D. Mahanti, Electronic structure and thermoelectric properties of half-Heusler compounds with eight electron valence count—KScX (X= C and Ge), J. Appl. Phys. 119, 145703 (2016)

    work page 2016

  41. [41]

    Barth, G

    J. Barth, G. H. Fecher, M. Schwind, A. Beleanu, C. Felser, A. Shkabko, A. Weidenkaff, J. Hanss, A. Reller, and M. K ¨ohne, Investigation of the thermoelectric properties of LiAlSi a nd LiAlGe, J. Electron. Mater. 39, 1856 (2010)

    work page 2010

  42. [42]

    Sahni, C

    Vikram, B. Sahni, C. K. Barman, and A. Alam, Accel- erated discovery of new 8-electron half-Heusler compounds as promising energy and topological quantum materials, J. Phys. Chem. C 123, 7074 (2019)

    work page 2019

  43. [43]

    E. S. Toberer, A. F. May, C. J. Scanlon, and G. J. Snyder, Thermoelectric properties of p-type LiZnSb: Assessment of ab initio calculations, J. Appl. Phys. 105, 063701 (2009)

    work page 2009

  44. [44]

    V . K. Solet, S. Sk, and S. K. Pandey, First-principles study o f optoelectronic and thermoelectronic properties of the ScA gC half-Heusler compound, Phys. Scr. 97, 105711 (2022)

    work page 2022

  45. [45]

    Sahni, Vikram, J

    B. Sahni, Vikram, J. Kangsabanik, and A. Alam, Reliable prediction of new quantum materials for topological and renewable-energy applications: A high-throughput screen ing, J. Phys. Chem. Lett. 11, 6364 (2020)

    work page 2020

  46. [46]

    M. K. Yadav and B. Sanyal, First principles study of thermoelectric properties of Li-based half-Heusler alloy s, J. Alloys Compd. 622, 388 (2015)

    work page 2015

  47. [47]

    Nazir, E

    A. Nazir, E. A. Khera, M. Manzoor, B. A. Al-Asbahi, and R. Sharma, Tunable opto-electronic and thermoelectric re- sponse of alkali based half-Heusler semiconductors AMgN (A= Rb, Cs) for sustainable energy: A computational approach, MSEB 303, 117338 (2024)

    work page 2024

  48. [48]

    Azouaoui, A

    A. Azouaoui, A. Hourmatallah, N. Benzakour, and K. Bous- lykhane, First-principles study of optoelectronic and the rmo- electric properties of LiCaX (X= N, P and As) half-Heusler semiconductors, J. Solid State Chem. 310, 123020 (2022)

    work page 2022

  49. [49]

    O. R. Jolayemi, B. I. Adetunji, O. E. Osafile, and G. A. Ade- bayo, Investigation of the thermoelectric properties of Li thium- Aluminium-Silicide (LiAlSi) compound from first-principl es calculations, Comput. Condens. Matter 27, e00551 (2021)

    work page 2021

  50. [50]

    Fiorentini and N

    M. Fiorentini and N. Bonini, Thermoelectric coefficients of n - doped silicon from first principles via the solution of the Bo ltz- mann transport equation, Phys. Rev. B 94, 085204 (2016)

    work page 2016

  51. [51]

    Gonze and C

    X. Gonze and C. Lee, Dynamical matrices, born effec- tive charges, dielectric permittivity tensors, and intera tomic force constants from density-functional perturbation the ory, Phys. Rev. B 55, 10355 (1997)

    work page 1997

  52. [52]

    Baroni, S

    S. Baroni, S. de Gironcoli, A. Dal Corso, and P. Giannozzi, Phonons and related crystal properties from density-funct ional perturbation theory, Rev. Mod. Phys. 73, 515 (2001)

    work page 2001

  53. [53]

    Brunin, H

    G. Brunin, H. P. C. Miranda, M. Giantomassi, M. Royo, M. Stengel, M. J. Verstraete, X. Gonze, G.-M. Rignanese, and G. Hautier, Phonon-limited electron mobility in Si, GaA s, and GaP with exact treatment of dynamical quadrupoles, Phys. Rev. B 102, 094308 (2020)

    work page 2020

  54. [54]

    J. P. Perdew, K. Burke, and M. Ernzerhof, Generalized gradie nt approximation made simple, Phys. Rev. Lett. 77, 3865 (1996)

    work page 1996

  55. [55]

    Gonze, J.-M

    X. Gonze, J.-M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G.-M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Joll et, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J.- Y . Raty, and D. C. Allan, First-principles computation of material properti es: the ABINIT software project, Comput. Mater. Sci. 25, 478 (2002)

    work page 2002

  56. [56]

    Gonze, B

    X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bous- quet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavi- gnac, J.-B. Charraud, W. Chen, M. C ˆot´e, S. Cotte- nier, J. Denier, and G. Geneste /u1D452/u1D461 /u1D44E/u1D459., The ABINIT project: Impact, environment and recent developments, Comput. Ph...

    work page 2020

  57. [57]

    Ponc ´e, G

    S. Ponc ´e, G. Antonius, Y . Gillet, P. Boulanger, J. Laflamme Janssen, A. Marini, M. C ˆot´e, and X. Gonze, Tem- perature dependence of electronic eigenenergies in the adiabatic harmonic approximation, Phys. Rev. B 90, 214304 (2014)

    work page 2014

  58. [58]

    Ponc ´e, G

    S. Ponc ´e, G. Antonius, P. Boulanger, E. Cannuccia, A. Marini, M. C ˆot´e, and X. Gonze, Verification of first- principles codes: Comparison of total energies, phonon frequencies, electron–phonon coupling and zero-point mo- tion correction to the gap between ABINIT and QE/Yambo, Computational Materials Science 83, 341 (2014)

    work page 2014

  59. [59]

    A. Togo, L. Chaput, and I. Tanaka, Distributions of phonon lifetimes in Brillouin zones, Phys. Rev. B 91, 094306 (2015)

    work page 2015

  60. [60]

    V . K. Solet and S. K. Pandey, Ab initio study of phononic thermal conduction in ScAgC half-Heusler, Eur. Phys. J. B 96, 53 (2023)

    work page 2023

  61. [61]

    V . K. Solet and S. K. Pandey, Many-body ab initio study of quasiparticles, optical excitations, and excitonic pro per- ties in LiZnAs and ScAgC for photovoltaic applications, Phys. Rev. Appl. 23, 064040 (2025)

    work page 2025

  62. [62]

    H. N. Nam, K. Suzuki, T. Q. Nguyen, A. Masago, H. Shinya, T. Fukushima, and K. Sato, Low-temperature acanthite- like phase of Cu 2S: Electronic and transport properties, Phys. Rev. B 105, 075205 (2022)

    work page 2022

  63. [63]

    G. K. Madsen and D. J. Singh, BoltzTraP. A code for calculating band-structure dependent quantities, Comput. Phys. Commun. 175, 67 (2006)

    work page 2006

  64. [64]

    N. S. Fedorova, A. Cepellotti, and B. Kozinsky, Anoma- lous thermoelectric transport phenomena from first-princi ples computations of interband electron–phonon scattering, Adv. Funct. Mater. 32, 2111354 (2022)

    work page 2022

  65. [65]

    A. N. Gandi and U. Schwingenschl ¨ogl, Thermoelectric prop- erties of the XCoSb (X: Ti, Zr, Hf) Half-Heusler alloys, Phys. Status Solidi B 254, 1700419 (2017)

    work page 2017

  66. [66]

    S. S. Shastri and S. K. Pandey, First-principles electronic structure, phonon properties, lattice thermal conductivi ty and prediction of figure of merit of FeVSb half-Heusler, J. Phys. Condens. Matter 33, 085704 (2020)

    work page 2020

  67. [67]

    A. J. Minnich, H. Lee, X. W. Wang, G. Joshi, M. S. Dresselhaus, Z. F. Ren, G. Chen, and D. Vashaee, Modeling study of thermo- electric SiGe nanocomposites, Phys. Rev. B 80, 155327 (2009)

    work page 2009

  68. [68]

    M. S. Dresselhaus, G. Chen, M. Y . Tang, R. Yang, H. Lee, D. Wang, Z. Ren, J.-P. Fleurial, and P. Gogna, New directions for low-dimensional thermoelectric materi als, Adv. Mater. 19, 1043 (2007)

    work page 2007

  69. [69]

    G. Chen, D. Borca-Tascuic, and R. G. Yang, Encyclope- dia of nanoscience and nanotechnology, in Encyclopedia of nanoscience and nanotechnology, Vol. 7, edited by H. S. Nalwa (American Scientific Publishers, Valencia, CA, 2004) p. 429

    work page 2004

  70. [70]

    Li, Electrical transport limited by electron-phonon cou pling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS 2, Phys

    W. Li, Electrical transport limited by electron-phonon cou pling from Boltzmann transport equation: An ab initio study of Si, Al, and MoS 2, Phys. Rev. B 92, 075405 (2015)

    work page 2015