Bonding Properties of Liquid Tellurium under Pressure: A Maximally Localized Wannier Function Approach with Ultrasoft Pseudopotentials
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- Shimojo Fuyuki
- Department of Physics, Kumamoto University
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- Hoshino Kozo
- Faculty of Integrated Arts and Sciences, Hiroshima University
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- Zempo Y.
- Sumitomo Chemical
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Abstract
The bonding properties of liquid Te are investigated by means of ab initio molecular-dynamics simulations as a function of pressure. We discuss the pressure dependence of electronic states around each Te atom in connection with the anomalous structural change of liquid chalcogenides under pressure. It is demonstrated that maximally localized Wannier functions are highly useful for investigating the electronic properties of the liquids consisting of covalently bonded atoms.
Journal
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- Journal of the Physical Society of Japan
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Journal of the Physical Society of Japan 72 (10), 2417-2420, 2003
THE PHYSICAL SOCIETY OF JAPAN
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Details 詳細情報について
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- CRID
- 1390001204186489600
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- NII Article ID
- 110001954241
- 210000104465
- 130004538279
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- NII Book ID
- AA00704814
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- BIBCODE
- 2003JPSJ...72.2417S
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- ISSN
- 13474073
- 00319015
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- NDL BIB ID
- 6713303
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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