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

Tomoyuki Yamamoto

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

Tomoyuki Yamamoto^*

^*Corresponding author for this work

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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 language	English
Title of host publication	DV-Xa for advanced nano materials and other interesting topics in materials science
Pages	199-207
Number of pages	9
Publication status	Published - 2003 Dec 1
Externally published	Yes

Publication series

Name	Advances in Quantum Chemistry
Volume	42
ISSN (Print)	0065-3276

ASJC Scopus subject areas

Physical and Theoretical Chemistry

Cite this

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AB - 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.

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M3 - Chapter

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ER -

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

Abstract

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ASJC Scopus subject areas

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