A Full-Potential Local-Orbital Approach to the Density-Functional Calculations of Solids

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概要

• 論文の詳細を見る

• A full-potential linear-combination-of-atomic-orbitals method based on the density-functional theory developed in the field of the molecular science is extended to the density-functional calculations of solids. It is shown that the method is also useful for studying both the structural and electronic properties of solids. The interatomic distances of graphite and hexagonal boron nitride are calculated within the error of less than 1%. Also, the atomization energies and the elastic constants are properly reproduced by the present method.

• 社団法人日本物理学会の論文
• 1997-12-15

著者

• SUZUKI Shugo

  Institute of Materials Science, University of Tsukuba

• NAKAO Kenji

  Institute of Materials Science, University of Tsukuba

• Suzuki Shugo

  Institute Of Materials Science University Of Tsukuba

• Suzuki S

  Institute Of Materials Sciense Unibersity Of Tsukuba

• Nakao Kenji

  Institute Of Materials Sciense Unibersity Of Tsukuba

• Nakao Kenji

  Institute Of Materials Science University Of Tsukiba

• Nakao Kenji

  Institute Of Materials Science Uneversity If Tsukuba

• Suzuki Shugo

  Institute of Material Science, University of Tsukuba, Tsukuba, Ibaraki 305-8577, Japan

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