Full potential LAPW AB initio calculations in materials science

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Full potential LAPW AB initio calculations in materials science

Andrzej Koleżyński

AGH University of Science and Technology.

DOI:

https://doi.org/10.7494/cmms.2004.1.0052

Abstract:

In this paper, the overview and practical aspects of ab initio calculations using WIEN97 FP-LAPW package are presented. A step by step process of parameters setting and refinement is described in details. The results of the calculations for cubic barium titanate crystal structure, for three different exchange-correlation potentials (CA-LDA, PW-GGA and PBE-GGA) are presented. The obtained binding energy and equilibrium cell parameters from Murnaghan equation of state are compared to experimental and literature data (ab initio calculations results by means of other – DFT and HF methods). The obtained results show good agreement with both experimental and ab initio data

Cite as:

Koleżyński, A. (2004). Full potential LAPW AB initio calculations in materials science. Computer Methods in Materials Science, 4(1-2), 48 – 55. https://doi.org/10.7494/cmms.2004.1.0052

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