Special quasirandom structure in heterovalent ionic systems

Cluster expansion of multicomponent ionic systems with controlled accuracy: importance of long-range interactions in heterovalent ionic systems.

We have been examining factors determining the accuracy of cluster expansion (CE), which is used in combination with many density functional theory (DFT) calculations. With the exception of multicomponent metallic or isovalent ionic systems, the contributions of long-range effective cluster interactions (ECIs) to configurational energetics are not negligible, which is ascribed to long-range ele...

Efficient stochastic generation of special quasirandom structures

We present a new algorithm to generate Special Quasirandom Structures (SQS), i.e., best periodic supercell approximations to the true disordered state for a given number of atoms per supercell. The method is based on a Monte Carlo simulated annealing loop with an objective function that seeks to perfectly match the maximum number of correlation functions (as opposed to merely minimizing the dis...

First-principles study of configurational disorder in B4C using a superatom-special quasirandom structure method

Special quasirandom structures for gadolinia-doped ceria and related materials.

Gadolinia doped ceria in its doped or strained form is considered to be an electrolyte for solid oxide fuel cell applications. The simulation of the defect processes in these materials is complicated by the random distribution of the constituent atoms. We propose the use of the special quasirandom structure (SQS) approach as a computationally efficient way to describe the random nature of the l...

Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method

Annop Ektarawong, Sergey Simak, Lars Hultman, Jens Birch and Björn Alling, Configurational order-disorder induced metal-nonmetal transition in B13C2 studied with first-principles superatom-special quasirandom structure method, 2015, Physical Review B. Condensed Matter and Materials Physics, (92), 1, 014202. http://dx.doi.org/10.1103/PhysRevB.92.014202 Copyright: American Physical Society http:/...