[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 …
Effects of extrinsic and intrinsic perturbations on the electronic structure of graphene: Retaining an effective primitive cell band structure by band unfolding
We use a band unfolding technique to recover an effective primitive cell picture of the band
structure of graphene under the influence of different types of perturbations. This involves …
structure of graphene under the influence of different types of perturbations. This involves …
Extracting versus effective band structure from supercell calculations on alloys and impurities
V Popescu, A Zunger - Physical Review B—Condensed Matter and Materials …, 2012 - APS
The supercell approach to defects and alloys has circumvented the limitations of those
methods that insist on using artificially high symmetry, yet this step usually comes at the cost …
methods that insist on using artificially high symmetry, yet this step usually comes at the cost …
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 …
Ab initio electronic structure calculations based on numerical atomic orbitals: Basic fomalisms and recent progresses
The numerical atomic orbital (NAO) basis sets offer a computationally efficient option for
electronic structure calculations, as they require fewer basis functions compared with other …
electronic structure calculations, as they require fewer basis functions compared with other …
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 …
Effective band structure of random alloys
V Popescu, A Zunger - Physical review letters, 2010 - APS
Random substitutional A x B 1-x alloys lack formal translational symmetry and thus cannot
be described by the language of band-structure dispersion E (k→). Yet, many alloy …
be described by the language of band-structure dispersion E (k→). Yet, many alloy …
Theory of the special displacement method for electronic structure calculations at finite temperature
M Zacharias, F Giustino - Physical Review Research, 2020 - APS
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 …
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 …
Fe-doped SnSe monolayer: a promising 2D material for reusable SO2 gas sensor with high sensitivity
Recently, 2D materials have attracted great interest in the gas-sensing field, in which TMMC
GeS, GeSe, SnS, and SnSe monolayers have been reported as promising SO 2 sensing …
GeS, GeSe, SnS, and SnSe monolayers have been reported as promising SO 2 sensing …