Modelling of phase transitions by first-principle methods

K. Parlinski; Y. Kawazoe

doi:10.1080/01411599808209281

Modelling of phase transitions by first-principle methods

K. Parlinski, Y. Kawazoe

New Industry Creation Hatchery Center (NICHe)

Research output: Contribution to journal › Article › peer-review

1 Citation (Scopus)

Abstract

A procedure to study structural phase transitions by calculating the data from an ab initio program is outlined. In particular, the soft mode can be found directly from the Hellman-Feynman force. The anharmonic part of the potential energy is inferred by tracing the total energy surface as a function of the order parameter.

Original language	English
Pages (from-to)	73-77
Number of pages	5
Journal	Phase Transitions
Volume	65
Issue number	1-4
DOIs	https://doi.org/10.1080/01411599808209281
Publication status	Published - 1998

Keywords

Ab initio calculation
Phase transition

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10.1080/01411599808209281

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title = "Modelling of phase transitions by first-principle methods",

abstract = "A procedure to study structural phase transitions by calculating the data from an ab initio program is outlined. In particular, the soft mode can be found directly from the Hellman-Feynman force. The anharmonic part of the potential energy is inferred by tracing the total energy surface as a function of the order parameter.",

keywords = "Ab initio calculation, Phase transition",

author = "K. Parlinski and Y. Kawazoe",

note = "Funding Information: The work has been supported by the State Committee for Scientific Research, grant No. 2 P03B 145 10.",

year = "1998",

doi = "10.1080/01411599808209281",

language = "English",

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journal = "Phase Transitions",

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AU - Kawazoe, Y.

N1 - Funding Information: The work has been supported by the State Committee for Scientific Research, grant No. 2 P03B 145 10.

PY - 1998

Y1 - 1998

N2 - A procedure to study structural phase transitions by calculating the data from an ab initio program is outlined. In particular, the soft mode can be found directly from the Hellman-Feynman force. The anharmonic part of the potential energy is inferred by tracing the total energy surface as a function of the order parameter.

AB - A procedure to study structural phase transitions by calculating the data from an ab initio program is outlined. In particular, the soft mode can be found directly from the Hellman-Feynman force. The anharmonic part of the potential energy is inferred by tracing the total energy surface as a function of the order parameter.

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KW - Phase transition

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DO - 10.1080/01411599808209281

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JO - Phase Transitions

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ER -

Modelling of phase transitions by first-principle methods

Abstract

Keywords

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