Implementation strategies in phonopy and phono3py
Scientific simulation codes are public property sustained by the community. Modern
technology allows anyone to join scientific software projects, from anywhere, remotely via …
technology allows anyone to join scientific software projects, from anywhere, remotely via …
Recent developments in the ABINIT software package
ABINIT is a package whose main program allows one to find the total energy, charge
density, electronic structure and many other properties of systems made of electrons and …
density, electronic structure and many other properties of systems made of electrons and …
PyProcar: A Python library for electronic structure pre/post-processing
Abstract The PyProcar Python package plots the band structure and the Fermi surface as a
function of site and/or s, p, d, f-projected wavefunctions obtained for each k-point in the …
function of site and/or s, p, d, f-projected wavefunctions obtained for each k-point in the …
[HTML][HTML] Ab initio phase stabilities and mechanical properties of multicomponent alloys: A comprehensive review for high entropy alloys and compositionally complex …
Multicomponent alloys with multiple principal elements including high entropy alloys (HEAs)
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …
and compositionally complex alloys (CCAs) are attracting rapidly growing attention. The …
Unfolding spinor wave functions and expectation values of general operators: Introducing the unfolding-density operator
We show that the spectral weights W m K ⃗ (k ⃗) used for the unfolding of two-component
spinor eigenstates| ψ m K ⃗ SC〉=| α〉| ψ m K ⃗ SC, α〉+| β〉| ψ m K ⃗ SC, β〉 can be …
spinor eigenstates| ψ m K ⃗ SC〉=| α〉| ψ m K ⃗ SC, α〉+| β〉| ψ m K ⃗ SC, β〉 can be …
Perspective on ab initio phonon thermal transport
ABSTRACT Coupling of the Peierls-Boltzmann equation with density functional theory
paved the way for predictive thermal materials discovery and a variety of new physical …
paved the way for predictive thermal materials discovery and a variety of new physical …
Anharmonic electron-phonon coupling in ultrasoft and locally disordered perovskites
Anharmonicity and local disorder (polymorphism) are ubiquitous in perovskite physics,
inducing various phenomena observed in scattering and spectroscopy experiments. Several …
inducing various phenomena observed in scattering and spectroscopy experiments. Several …
Phonon broadening in high entropy alloys
Refractory high entropy alloys feature outstanding properties making them a promising
materials class for next-generation high-temperature applications. At high temperatures …
materials class for next-generation high-temperature applications. At high temperatures …
Theory of the special displacement method for electronic structure calculations at finite temperature
Calculations of electronic and optical properties of solids at finite temperature including
electron-phonon interactions and quantum zero-point renormalization have enjoyed …
electron-phonon interactions and quantum zero-point renormalization have enjoyed …
Electronic structure of silicene on Ag (111): Strong hybridization effects
The electronic structure of the recently synthesized (3× 3) reconstructed silicene on (4× 4)
Ag (111) is investigated by first-principles calculations. New states emerge due to the strong …
Ag (111) is investigated by first-principles calculations. New states emerge due to the strong …