Description of structural and electronic properties of TiC and ZrC by generalized gradient approximation

Authors
Mecabih, S Amrane, N Nabi, Z Abbar, B Aourag, H
Citation
S. Mecabih et al., Description of structural and electronic properties of TiC and ZrC by generalized gradient approximation, PHYSICA A, 285(3-4), 2000, pp. 392-396
Citations number
20
Categorie Soggetti
Physics
Journal title
PHYSICA A
ISSN journal
03784371 → ACNP
Volume
285
Issue
3-4
Year of publication
2000
Pages
392 - 396
Database
ISI
SICI code
0378-4371(20001001)285:3-4<392:DOSAEP>2.0.ZU;2-#
Abstract
We have studied structural, elastic and optical properties of TIC and ZrC b y means of accurate first-principles total energy calculations using the fu ll potential-linear augmented plane wave. The calculations are based on the density functional theory and we have used the generalized gradient approx imation. The results are compared with previous calculation and with experi mental measurements. (C) 2000 Elsevier Science B.V. All rights reserved.