FP-LAPW Study of Hf2Ni: Structure, Electronic Properties, and Electric Field Gradients

• Koteski V.

  Institute of Nuclear Sciences—Vinca

• Ivanovic N.

  Institute of Nuclear Sciences—Vinca

• Cekic B.

  Institute of Nuclear Sciences—Vinca

• Miloševic Z.

  Institute of Nuclear Sciences—Vinca

書誌事項

タイトル別名

• FP-LAPW Study of Hf<SUB>2</SUB>Ni: Structure, Electronic Properties, and Electric Field Gradients

抄録

A detailed theoretical study of the structure, electronic properties, and the electric field gradients of the Hf₂Ni intermetallic compound is presented. Using all-electron full-potential linearized augmented plane wave (FP-LAPW) formalism, the equilibrium volume, bulk moduli, charge density, and electric field gradients are calculated and compared with the available experimental and with other theoretical results. The lattice relaxation and the supercell calculations are found to be essential for the correct interpretation of the experimental results.

収録刊行物

• Ｊｏｕｒｎａｌ　ｏｆ　ｔｈｅ　Ｐｈｙｓｉｃａｌ　Ｓｏｃｉｅｔｙ　ｏｆ　Ｊａｐａｎ

  Ｊｏｕｒｎａｌ　ｏｆ　ｔｈｅ　Ｐｈｙｓｉｃａｌ　Ｓｏｃｉｅｔｙ　ｏｆ　Ｊａｐａｎ 73 (8), 2158-2163, 2004

  一般社団法人 日本物理学会

キーワード

• Hf<SUB>2</SUB>Ni
• density functional theory
• electronic structure
• electric field gradient

詳細情報

• CRID: 1390282679162383744
• NII論文ID: 210000104971
• NII論文ID: 110001954951
• NII書誌ID: AA00704814
• DOI: 10.1143/jpsj.73.2158
• BIBCODE: 2004JPSJ...73.2158K
• ISSN: 13474073
• ISSN: 00319015
• NDL書誌ID: 7051987
• Web Site: https://ndlsearch.ndl.go.jp/books/R000000004-I7051987
• Web Site: http://journals.jps.jp/doi/pdf/10.1143/JPSJ.73.2158
• 本文言語コード: en
• データソース種別:
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  • NDL
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