Firstprinciples study of electronic structure and Fermi surface in semimetallic YAs
In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haasvan Alphen characteristics of the semimetallic YAs compound were studied using the allelectron fullpotential linearized augmentedplane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalarrelativistic calculation, the cubic symmetry splits fivefold degenerate Y d orbital into lowenergy threefolddegenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of Asp 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 state and shifting the bands in the energy scale. Consequently, the determined four different 3dimensional Fermi surface sheets of YAs consists of three concentric holelike bands at and one ellipsoidal electronlike sheet centred at the X points. In full accordance with the previous firstprinciples calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multiband electronic structures.
 Authors:

^{[1]}
 Polish Academy of Sciences, Wroclaw (Poland); Ames Lab. and Iowa State Univ., Ames, IA (United States)
 Publication Date:
 Report Number(s):
 ISJ9641
Journal ID: ISSN 09270256; PII: S0927025618301502
 Grant/Contract Number:
 AC0207CH11358
 Type:
 Accepted Manuscript
 Journal Name:
 Computational Materials Science
 Additional Journal Information:
 Journal Volume: 148; Journal Issue: C; Journal ID: ISSN 09270256
 Publisher:
 Elsevier
 Research Org:
 Ames Laboratory (AMES), Ames, IA (United States)
 Sponsoring Org:
 USDOE
 Country of Publication:
 United States
 Language:
 English
 Subject:
 36 MATERIALS SCIENCE; Electronicstructure; Fermi surface; Quantum oscillations; Large magnetoresistance; Ab initio calculations
 OSTI Identifier:
 1434315
Swatek, Przemys?aw Wojciech. Firstprinciples study of electronic structure and Fermi surface in semimetallic YAs. United States: N. p.,
Web. doi:10.1016/j.commatsci.2018.03.001.
Swatek, Przemys?aw Wojciech. Firstprinciples study of electronic structure and Fermi surface in semimetallic YAs. United States. doi:10.1016/j.commatsci.2018.03.001.
Swatek, Przemys?aw Wojciech. 2018.
"Firstprinciples study of electronic structure and Fermi surface in semimetallic YAs". United States.
doi:10.1016/j.commatsci.2018.03.001.
@article{osti_1434315,
title = {Firstprinciples study of electronic structure and Fermi surface in semimetallic YAs},
author = {Swatek, Przemys?aw Wojciech},
abstractNote = {In the course of searching for new systems, which exhibit nonsaturating and extremely large positive magnetoresistance, electronic structure, Fermi surface, and de Haasvan Alphen characteristics of the semimetallic YAs compound were studied using the allelectron fullpotential linearized augmentedplane wave (FP–LAPW) approach in the framework of the generalized gradient approximation (GGA). In the scalarrelativistic calculation, the cubic symmetry splits fivefold degenerate Yd orbital into lowenergy threefolddegenerate and twofold degenerate doublet states at point around the Fermi energy. Furthermore one of them, together with the threefold degenerate character of Asp 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 state and shifting the bands in the energy scale. Consequently, the determined four different 3dimensional Fermi surface sheets of YAs consists of three concentric holelike bands at and one ellipsoidal electronlike sheet centred at the X points. In full accordance with the previous firstprinciples calculations for isostructural YSb and YBi, the calculated Fermi surface of YAs originates from fairly compensated multiband electronic structures.},
doi = {10.1016/j.commatsci.2018.03.001},
journal = {Computational Materials Science},
number = C,
volume = 148,
place = {United States},
year = {2018},
month = {3}
}