2014/07/08 by Domenico Di Sante, Paolo Barone, Di Sante, Domenico +7
Physics and Astronomy · #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #cond-mat.mtrl-sci
paper · pdf · doi:10.48550/arxiv.1407.2064
5 pages, 3 figures
arxiv created 2014/07/08 · arxiv updated 2014/07/09
In order to carefully address the interplay between substitutional disorder and spin-orbit-coupling in IV-VI alloys, we propose a novel theoretical approach that integrates the reliability of plane-wave based density-functional theory beyond the local-density approximation with the Coherent Potential Approximation. By applying the proposed method to ternary chalcogenide alloys, we predict a substantial robustness of spectral features close to the Fermi energy against substitutional disorder. Supplementing our first-principles calculations with the analysis of the k ⋅ p model for rock-salt chalcogenides, we show that the disorder self-energy is vanishingly small close to the band gap, thus allowing for bulk Rashba-like spin splitting to be observed in ferroelectric alloys, such as PbSxTe1-x, and protecting the band-character inversion related to the topological transition in the recently discovered Topological Crystalline Insulator Pb1-xSnxTe.