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

Research output: Chapter in Book/Report/Conference proceedingChapter

3 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 publicationAdvances in Quantum Chemistry
Pages199-207
Number of pages9
Volume42
Publication statusPublished - 2003
Externally publishedYes

Publication series

NameAdvances in Quantum Chemistry
Volume42
ISSN (Print)00653276

Fingerprint

transition pressure
cobalt
Phase transitions
Cobalt
plane waves
free energy
magnetic properties
gradients
approximation
Free energy
Magnetic properties
Experiments

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 Advances in Quantum Chemistry (Vol. 42, pp. 199-207). (Advances in Quantum Chemistry; Vol. 42).

First principles calculations of pressure-induced structural phase transition of Co. / Yamamoto, Tomoyuki.

Advances in Quantum Chemistry. Vol. 42 2003. p. 199-207 (Advances in Quantum Chemistry; Vol. 42).

Research output: Chapter in Book/Report/Conference proceedingChapter

Yamamoto, T 2003, First principles calculations of pressure-induced structural phase transition of Co. in Advances in Quantum Chemistry. vol. 42, Advances in Quantum Chemistry, vol. 42, pp. 199-207.
Yamamoto T. First principles calculations of pressure-induced structural phase transition of Co. In Advances in Quantum Chemistry. Vol. 42. 2003. p. 199-207. (Advances in Quantum Chemistry).
Yamamoto, Tomoyuki. / First principles calculations of pressure-induced structural phase transition of Co. Advances in Quantum Chemistry. Vol. 42 2003. pp. 199-207 (Advances in Quantum Chemistry).
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