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

Tomoyuki Yamamoto*

*この研究の対応する著者

研究成果: Chapter

4 被引用数 (Scopus)

抄録

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.

本文言語English
ホスト出版物のタイトルDV-Xa for advanced nano materials and other interesting topics in materials science
ページ199-207
ページ数9
出版ステータスPublished - 2003 12月 1
外部発表はい

出版物シリーズ

名前Advances in Quantum Chemistry
42
ISSN(印刷版)0065-3276

ASJC Scopus subject areas

  • 物理化学および理論化学

フィンガープリント

「First principles calculations of pressure-induced structural phase transition of Co」の研究トピックを掘り下げます。これらがまとまってユニークなフィンガープリントを構成します。

引用スタイル