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

S Méçabih, N Amrane, Z Nabi, B Abbar and H Aourag

Physica A: Statistical Mechanics and its Applications, 2000, vol. 285, issue 3, 392-396

Abstract: We have studied structural, elastic and optical properties of TiC and ZrC by means of accurate first-principles total energy calculations using the full potential-linear augmented plane wave. The calculations are based on the density functional theory and we have used the generalized gradient approximation. The results are compared with previous calculation and with experimental measurements.

Keywords: FP-LAPW; GGA; Transition metals (search for similar items in EconPapers)
Date: 2000
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Persistent link: https://EconPapers.repec.org/RePEc:eee:phsmap:v:285:y:2000:i:3:p:392-396

DOI: 10.1016/S0378-4371(00)00233-8

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