### 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 | Advances in Quantum Chemistry |

Pages | 199-207 |

Number of pages | 9 |

Volume | 42 |

Publication status | Published - 2003 |

Externally published | Yes |

### Publication series

Name | Advances in Quantum Chemistry |
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Volume | 42 |

ISSN (Print) | 00653276 |

### Fingerprint

### ASJC Scopus subject areas

- Physical and Theoretical Chemistry

### Cite this

*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.

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

*Advances in Quantum Chemistry.*vol. 42, Advances in Quantum Chemistry, vol. 42, pp. 199-207.

}

TY - CHAP

T1 - First principles calculations of pressure-induced structural phase transition of Co

AU - Yamamoto, Tomoyuki

PY - 2003

Y1 - 2003

N2 - 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.

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.

UR - http://www.scopus.com/inward/record.url?scp=36148941382&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=36148941382&partnerID=8YFLogxK

M3 - Chapter

AN - SCOPUS:36148941382

SN - 012034842X

SN - 9780120348428

VL - 42

T3 - Advances in Quantum Chemistry

SP - 199

EP - 207

BT - Advances in Quantum Chemistry

ER -