Calculating condensed matter properties using the KKR-Green's function method—recent developments and applications
H Ebert, D Koedderitzsch, J Minar - Reports on Progress in …, 2011 - iopscience.iop.org
The modern version of the KKR (Korringa–Kohn–Rostoker) method represents the
electronic structure of a system directly and efficiently in terms of its single-particle Green's …
electronic structure of a system directly and efficiently in terms of its single-particle Green's …
Linear scaling electronic structure methods
S Goedecker - Reviews of Modern Physics, 1999 - APS
Methods exhibiting linear scaling with respect to the size of the system, the so-called O (N)
methods, are an essential tool for the calculation of the electronic structure of large systems …
methods, are an essential tool for the calculation of the electronic structure of large systems …
Efficient stochastic generation of special quasirandom structures
We present a new algorithm to generate Special Quasirandom Structures (SQS), ie, best
periodic supercell approximations to the true disordered state for a given number of atoms …
periodic supercell approximations to the true disordered state for a given number of atoms …
Multicomponent multisublattice alloys, nonconfigurational entropy and other additions to the Alloy Theoretic Automated Toolkit
A Van De Walle - Calphad, 2009 - Elsevier
A number of new functionalities have been added to the Alloy Theoretic Automated Toolkit
(ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle …
(ATAT) since it was last reviewed in this journal in 2002. ATAT can now handle …
Methods in electronic structure calculations
DR Bowler, T Miyazaki - Reports on Progress in Physics, 2012 - iopscience.iop.org
Linear-scaling methods, or methods, have computational and memory requirements which
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …
scale linearly with the number of atoms in the system, N, in contrast to standard approaches …
Origin of the Anomalous Piezoelectric Response in Wurtzite Alloys
The origin of the anomalous, 400% increase of the piezoelectric coefficient in Sc x Al 1-x N
alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes …
alloys is revealed. Quantum mechanical calculations show that the effect is intrinsic. It comes …
First-principles calculations of the vacancy formation energy in transition and noble metals
PA Korzhavyi, IA Abrikosov, B Johansson, AV Ruban… - Physical Review B, 1999 - APS
The vacancy formation energy and the vacancy formation volume of the 3 d, 4 d, and 5 d
transition and noble metals have been calculated within the local-density approximation …
transition and noble metals have been calculated within the local-density approximation …
Configurational thermodynamics of alloys from first principles: effective cluster interactions
AV Ruban, IA Abrikosov - Reports on Progress in Physics, 2008 - iopscience.iop.org
Phase equilibria in alloys to a great extent are governed by the ordering behavior of alloy
species. One of the important goals of alloy theory is therefore to be able to simulate these …
species. One of the important goals of alloy theory is therefore to be able to simulate these …
Deformation microstructure and deformation-induced martensite in austenitic Fe-Cr-Ni alloys depending on stacking fault energy
The deformation microstructure of austenitic Fe-18Cr-(10-12) Ni (wt pct) alloys with low
stacking fault energies, estimated by first-principles calculations, was investigated after cold …
stacking fault energies, estimated by first-principles calculations, was investigated after cold …
Short-range order in face-centered cubic VCoNi alloys
Concentrated solid solutions including the class of high entropy alloys (HEAs) have attracted
enormous attention recently. Among these alloys a recently developed face-centered cubic …
enormous attention recently. Among these alloys a recently developed face-centered cubic …