A Pseudopotential Approach to the Structure of As. : II. Use of an Untruncated Potential

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概要

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• The internal energy of As is investigated as a function of the volume and structureparameters by using the pseudopotential expansion method. In the calculation Topp-Hopfield's potential fitted to atomic energy levels in As" is used. The second orderapproximation describing metallic part of the bonding does not give a stable A7structure and, in order to get a stable A7 structure, it is indispensable to take account ofthe third order contribution including covalent part. The crystal energy and atomicvolume of the A7 structure in equilibrium at zero pressure are calculated to be 12.559 ryd/atom and 2.26 x 10 "cm', which are compared with experimentalvalues - 12.675 ryd/atom and 2.13 x 10 " cm'. The dependence of the internal strainfrom simple rhombohedral to A7 on the separation of atomic s and p terms is discussedin relation to the chemical valency.

• 社団法人日本物理学会の論文
• 1977-11-15

著者

• Abe Yutaka

  Department Of Biotechnology And Life Science Faculty Of Engineering Tokyo University Of Agriculture

• OHKOSHI Ichiro

  Department of Physics,Faculty of Science,Tohoku University

• Morita Akira

  Department Of Basic Science Ishinomaki Senshu University

• Ohkoshi Ichiro

  Department Of Physics Faculty Of Science Tohoku University

• Ohkoshi Ichiro

  Department Of Physics Tohoku University

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