Published June 15, 2006
| Version v1
Journal article
First-principles optical calculations of AsNMg3 and SbNMg3
Creators
- 1. Department of Physics and Astronomy, University of Nigeria, Nsukka (Nigeria)
Description
The structural, electronic and optical properties of antiperovskite semiconductors AsNMg3 and SbNMg3 have been studied using the full-potential augmented plane wave plus local-orbital (APW+lo) method. The exchange correlation has been treated using the generalized gradient approximation (GGA). The equilibrium lattice constant and other structural properties have been determined. The AsNMg3 is found to be a direct band gap semiconductor while SbNMg3 is indirect. The results for electronic band structures, density of states, charge densities as well as optical properties are presented and discussed
Additional details
Identifiers
- DOI
- 10.1016/j.mseb.2006.02.066;
- PII
- S0921-5107(06)00138-3;
Publishing Information
- Journal Title
- Materials Science and Engineering. B, Solid-State Materials for Advanced Technology
- Journal Volume
- 130
- Journal Issue
- 1-3
- Journal Page Range
- p. 101-107
- ISSN
- 0921-5107
- CODEN
- MSBTEK
INIS
- Country of Publication
- Netherlands
- Country of Input or Organization
- International Atomic Energy Agency (IAEA)
- INIS RN
- 38082520
- Subject category
- S75: CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; S36: MATERIALS SCIENCE;
- Descriptors DEI
- APPROXIMATIONS; CHARGE DENSITY; LATTICE PARAMETERS; OPTICAL PROPERTIES; SEMICONDUCTOR MATERIALS; WAVE PROPAGATION
- Descriptors DEC
- CALCULATION METHODS; MATERIALS; PHYSICAL PROPERTIES
Optional Information
- Copyright
- Copyright (c) 2006 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.