PbTaSe₂ exhibits intrinsic plasmonic hyperbolic response in the visible-NIR range with anisotropy parameter |R| ≈ 231 and quality factor Q_max ≈ 2.8 at 0.78 eV.
Marzari , author A
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IRSSG is a new open-source DFT-interfacing package that computes spin space group operations, compact international symbols, character tables, and irreducible corepresentation labels for magnetic bands.
A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
Twisted 1T-ZrS₂ and 1T-SnSe₂ host isolated topological moiré valence bands with quantum spin Hall and high spin Chern states that arise from inter-branch and inter-orbital coupling under approximate spin-U(1) symmetry.
Optimization of mode spread in multimode fibers yields self-organized concentric ring patterns that become irregular at high mode counts, analogous to maximally localized Wannier functions.
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.
citing papers explorer
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Visible-NIR-Frequency Hyperbolic Response in Nodal-Line Semimetal PbTaSe$_2$
PbTaSe₂ exhibits intrinsic plasmonic hyperbolic response in the visible-NIR range with anisotropy parameter |R| ≈ 231 and quality factor Q_max ≈ 2.8 at 0.78 eV.
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IRSSG: An Open-Source Software Package for Spin Space Groups
IRSSG is a new open-source DFT-interfacing package that computes spin space group operations, compact international symbols, character tables, and irreducible corepresentation labels for magnetic bands.
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Ab initio theory of polarons: formalism and applications
A variational ab initio framework for electron and hole polarons that couples to all phonons, formulated as a nonlinear eigenvalue problem in Kohn-Sham and phonon bases and demonstrated on LiF and Li2O2 without supercells.
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Engineering topological flat bands in $\Gamma$-valley moir\'e systems with Ising-type SOC: twisted 1T-ZrS$_2$ and 1T-SnSe$_2$
Twisted 1T-ZrS₂ and 1T-SnSe₂ host isolated topological moiré valence bands with quantum spin Hall and high spin Chern states that arise from inter-branch and inter-orbital coupling under approximate spin-U(1) symmetry.
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Maximally localized modes of a multimode fiber
Optimization of mode spread in multimode fibers yields self-organized concentric ring patterns that become irregular at high mode counts, analogous to maximally localized Wannier functions.
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Crystal Orbital Guided Iteration to Atomic Orbitals: A Pathway to Chemically Adaptive Atomic Orbitals from DFT
COGITO creates accurate tight-binding models from DFT that match MLWF accuracy while keeping the orbitals chemically interpretable and projected onto atomic centers.
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Supercell formation in epitaxial rare-earth ditelluride thin films
Epitaxial DyTe_{2-δ} films on MgO show a Te-deficiency supercell attributed via DFT to Fermi surface nesting that periodically occupies the Te square net and opens a gap.
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Strain-Enhanced Hydrogen Evolution, Electrical, Optical, and Thermoelectric Properties of the Multifunctional 2D CrSi2N4 Monolayer
CrSi2N4 monolayer is stable with 0.58-2.16 eV indirect bandgap, high absorption, 3.5 mW/mK² thermoelectric power factor, and strain-reduced hydrogen adsorption energy to 0.46 eV for better HER.