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Title: First-principles study of tantalum-arsenic binary compounds

The electronic properties and phase stability of binary tantalum arsenides are investigated using first-principles calculations. We have found strong covalent bonding between Ta and As in TaAs 2. In the lower As content compounds, the Ta is less covalent and donates charge to the As backbone. The covalency of other compounds becomes smaller with the increase of Ta composition. Compounds on the convex hull are TaAs 2, TaAs, Ta 5As 4, and Ta 3As, while Ta 2As is slightly above the hull. Trends in the electronic and other properties are discussed. We identify the space group of TaAs 2 to be centrosymmetric C2/m and find semimetallic behavior in TaAs and TaAs 2. The other binary compounds are metallic systems with finite density of states at the Fermi level. The plasma energies show moderate conductivity anisotropy in Ta 5As 4 and Ta 2As, which are also the most conductive compounds among the binary phases.
ORCiD logo [1] ;  [1]
  1. Univ. of Missouri, Columbia, MO (United States). Dept. of Physics and Astronomy
Publication Date:
Grant/Contract Number:
SC0001299; FG02-09ER46577
Accepted Manuscript
Journal Name:
Journal of Applied Physics
Additional Journal Information:
Journal Volume: 121; Journal Issue: 1; Journal ID: ISSN 0021-8979
American Institute of Physics (AIP)
Research Org:
Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
Sponsoring Org:
USDOE Office of Science (SC)
Country of Publication:
United States
36 MATERIALS SCIENCE; 71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; semimetals; crystal structure; ab initio calculations; tantalum; band structure; electron densities of states; Fermi levels; Fermi surface; anisotropy; charge transfer
OSTI Identifier: