EFFECT OF EXCHANGE-CORRELATION POTENTIAL ON LATTICE PARAMETER AND BAND STRUCTURE CALCULATION OF SnTe WITH FP-LMTO METHOD
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O471.5

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    Abstract:

    The total energy and the electronic band structure of SnTe were calculated with the FP LMTO method based on first principles. The lattice constant and band structure were deduced from the lowest energy point of total energy. The effects of different exchange correlation potentials on both total energy and electronic band structure are discussed.

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GUO Xu Guang CHEN Xiao Shuang LU Wei. EFFECT OF EXCHANGE-CORRELATION POTENTIAL ON LATTICE PARAMETER AND BAND STRUCTURE CALCULATION OF SnTe WITH FP-LMTO METHOD[J]. Journal of Infrared and Millimeter Waves,2003,22(3):208~212

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  • Received:
  • Revised:February 02,2002
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