First principles calculations of pressure-induced structural phase transition of Co

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4 Citations (Scopus)

Abstract

First-principles calculations of cobalt with hcp and fcc structures are performed to investigate the compression mechanism of cobalt and to know a theoretical transition pressure from hcp to fcc phases under high-pressure condition. Here the Full-Potential Linearized Augmented Plane Wave (FP-LAPW) method is employed within the Generalized Gradient Approximation (GGA). Calculated transition pressure from hcp to fcc estimated by the free energy calculations is 128.3 GPa, which agrees well with experiment. The magnetic properties for both hcp and fcc phases at high pressures are also studied.

Original languageEnglish
Title of host publicationDV-Xa for advanced nano materials and other interesting topics in materials science
Pages199-207
Number of pages9
Publication statusPublished - 2003 Dec 1

Publication series

NameAdvances in Quantum Chemistry
Volume42
ISSN (Print)0065-3276

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ASJC Scopus subject areas

  • Physical and Theoretical Chemistry

Cite this

Yamamoto, T. (2003). First principles calculations of pressure-induced structural phase transition of Co. In DV-Xa for advanced nano materials and other interesting topics in materials science (pp. 199-207). (Advances in Quantum Chemistry; Vol. 42).