First-principles study of electronic structure and Fermi surface in semimetallic YAs

Przemysław Wojciech Swatek

Research output: Contribution to journalArticlepeer-review

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 t2g and twofold degenerate doublet e1g states at Γ point around the Fermi energy. One of them, together with the threefold degenerate t1u 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 t1u 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 Γ 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.

Original languageEnglish (US)
Pages (from-to)320-323
Number of pages4
JournalComputational Materials Science
Volume148
DOIs
StatePublished - Jun 1 2018
Externally publishedYes

Bibliographical note

Funding Information:
The author thanks Dariusz Kaczorowski, Adam Kaminski, Benjamin Schrunk and Yun Wu for fruitful discussions. The calculations were carried out at the Wrocław Centre for Networking and Supercomputing , Grant No. 359 . Work at Ames Laboratory was supported by the U.S. Department of Energy, Office of Science, Basic Energy Sciences, Materials Science and Engineering Division. Ames Laboratory is operated for the U.S. Department of Energy by Iowa State University under contract No. DE-AC02-07CH11358.

Publisher Copyright:
© 2018 Elsevier B.V.

Keywords

  • Ab initio calculations
  • Electronic-structure
  • Fermi surface
  • Large magnetoresistance
  • Quantum oscillations

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