Publication Date

6-1-2018

Department

Ames Laboratory; Physics and Astronomy

Campus Units

Physics and Astronomy, Ames Laboratory

Report Number

IS-J 9641

DOI

10.1016/j.commatsci.2018.03.001

Journal Title

Computational Materials Science

Volume Number

148

First Page

320

Last Page

323

Abstract

In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haas-van Alphen characteristics of the semimetallic YAs compound were studied using the all-electron full-potential linearized augmented-plane wave (FP-LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalar-relativistic calculation, the cubic symmetry splits fivefold degenerate Y-d orbital into low-energy threefold-degenerate t(2g) and twofold degenerate doublet e(1g) states at Gamma point around the Fermi energy. One of them, together with the threefold degenerate t(1u) character of As-p orbital, render the YAs semimetal with a topologically trivial band order and fairly low density of states at the Fermi level. Including spin-orbit (SO) coupling into the calculation leads to pronounced splitting of the t(1u) state and shifting the bands in the energy scale. Consequently, the determined four different 3-dimensional Fermi surface sheets of YAs consists of three concentric hole-like bands at G and one ellipsoidal electron-like sheet centred at the X points. In full accordance with the previous first-principles calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multi-band electronic structures.

Language

en

Department of Energy Subject Categories

36 MATERIALS SCIENCE

Publisher

Iowa State University Digital Repository, Ames IA (United States)

Available for download on Saturday, June 01, 2019

Share

COinS