Electronic-structure methods for materials design
The accuracy and efficiency of electronic-structure methods to understand, predict and
design the properties of materials has driven a new paradigm in research. Simulations can …
design the properties of materials has driven a new paradigm in research. Simulations can …
Tin-based group IV semiconductors: New platforms for opto-and microelectronics on silicon
▪ Abstract New classes of Sn-containing group IV semiconductors are described. Novel CVD
routes lead to growth of a broad range of Ge1− y Sn y alloys and compounds directly on Si …
routes lead to growth of a broad range of Ge1− y Sn y alloys and compounds directly on Si …
First-principles responses of solids to atomic displacements and homogeneous electric fields: Implementation of a conjugate-gradient algorithm
X Gonze - Physical Review B, 1997 - APS
The changes in density, wave functions, and self-consistent potentials of solids, in response
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
to small atomic displacements or infinitesimal homogeneous electric fields, are considered …
Automating first-principles phase diagram calculations
Devising a computational tool that assesses the thermodynamic stability of materials is
among the most important steps required to build a “virtual laboratory,” where materials …
among the most important steps required to build a “virtual laboratory,” where materials …
Virtual crystal approximation revisited: Application to dielectric and piezoelectric properties of perovskites
We present an approach to the implementation of the virtual crystal approximation (VCA) for
the study of properties of solid solutions in the context of density-functional methods. Our …
the study of properties of solid solutions in the context of density-functional methods. Our …
Calculation of the magnetic anisotropy with projected-augmented-wave methodology and the case study of disordered alloys
The magnetic anisotropy energy of tetragonally distorted disordered alloys Fe 1− x Co x is
calculated by two different virtual crystal approximation methods and an averaged supercell …
calculated by two different virtual crystal approximation methods and an averaged supercell …
Adiabatic density-functional perturbation theory
X Gonze - Physical Review A, 1995 - APS
The treatment of adiabatic perturbations within density-functional theory is examined, at
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …
arbitrary order of the perturbation expansion. Due to the extremal property of the energy …
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 …
Efficient cluster expansion for substitutional systems
DB Laks, LG Ferreira, S Froyen, A Zunger - Physical Review B, 1992 - APS
We demonstrate a cluster expansion technique that is capable of accurately predicting
formation energies in binary substitutional systems—even for those with large atomic …
formation energies in binary substitutional systems—even for those with large atomic …
Cu-Au, Ag-Au, Cu-Ag, and Ni-Au intermetallics: First-principles study of temperature-composition phase diagrams and structures
The classic metallurgical systems—noble-metal alloys—that have formed the benchmark for
various alloy theories are revisited. First-principles fully relaxed general-potential linearized …
various alloy theories are revisited. First-principles fully relaxed general-potential linearized …