Study of structural and electronic properties of ScN and ScAs in rocksalt and zincblende structure: A DFT approach

Journal Article · Fri Aug 28 00:00:00 EDT 2015 · AIP Conference Proceedings

DOI:https://doi.org/10.1063/1.4929270· OSTI ID:22488858

Nayak, Vikas

In this paper, we have studied the structural and electronic properties of ScN and ScAs in zincblende (ZB) and rocksalt (RS) phases. We have employed the full potential linearized augmented plane wave (FP-APW) method within the density functional theory (DFT). Generalized gradient approximation (GGA), due to Perdew-Burke-Ernzerhof (PBE) has been used to estimate the exchange-correlation functional. Our band structure results for ScN shows the metallic nature, whereas ScAs shows the semiconducting behavior. The obtained results are in excellent agreement with earlier reported data.

• OSTI ID: 22488858
• Journal Information: AIP Conference Proceedings, Vol. 1675, Issue 1; Conference: AMRP-2015: 4. national conference on advanced materials and radiation physics, Longowal (India), 13-14 Mar 2015; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
36 MATERIALS SCIENCE
APPROXIMATIONS
ARSENIDES
CUBIC LATTICES
DENSITY FUNCTIONAL METHOD
ELECTRIC CONDUCTIVITY
ELECTRONIC STRUCTURE
POTENTIALS
SCANDIUM NITRIDES
WAVE PROPAGATION
ZINC SULFIDES