### 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 |
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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 |
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Volume | 42 |

ISSN (Print) | 0065-3276 |

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

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## 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).