Ab-initio Study on the Phase Transition of MnO and FeO under High Pressure.
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- Fang Z.
- Joint Research Center for Atom Technology, Angstrom Technology Partnership
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- Terakura K.
- Joint Research Center for Atom Technology, National Institute for advance Interdisciplinary Research
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- Sawada H.
- Joint Research Center for Atom Technology, Angstrom Technology Partnership
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- Miyazaki T.
- National Research Institute for Metals
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- Solovyev I.
- Joint Research Center for Atom Technology, Angstrom Technology Partnership
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- Morikawa Y.
- Joint Research Center for Atom Technology, National Institute for advance Interdisciplinary Research
Bibliographic Information
- Other Title
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- Ab initio Study on the Phase Transition
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Abstract
The high-pressure electronic structures and the phase stability of MnO and FeO were studied with the first-principles plane-wave basis pseudopotential calculations based on generalized gradient approximation (GGA) supplemented by the LDA+U method. The present calculations account well for the properties of MnO and FeO especially in the high-pressure region. Our results predict that the high-pressure phase of MnO should take the normal NiAs (nB8) structure rather than the CsCl (B2) structure. A very unique antiferromagnetic (AF) inverse B8 (iB8) structure rather than the nB8 structure is predicted as the high-pressure phase of FeO. Moreover, this AF iB8 structure with the stoichiometric composition should be a band insulator even under high-pressure.
Journal
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- The Review of High Pressure Science and Technology
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The Review of High Pressure Science and Technology 7 166-168, 1998
The Japan Society of High Pressure Science and Technology
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Details 詳細情報について
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- CRID
- 1390282679358215552
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- NII Article ID
- 10002689213
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- NII Book ID
- AN10452913
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- ISSN
- 13481940
- 0917639X
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- NDL BIB ID
- 4493870
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- Text Lang
- en
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed