First-principles calculations of the vacancy formation energy in transition and noble metals

Article

关键词: GROUND-STATE PROPERTIES;    ELECTRONIC-STRUCTURE;    POSITRON-ANNIHILATION;    THERMAL-EQUILIBRIUM;    CRYSTAL-STRUCTURE;    CHARGE-DENSITY;    SURFACE;    CU;    FCC;    NI;   

DOI  :  10.1103/PhysRevB.59.11693

来源: SCIE

【 摘 要 】

The vacancy formation energy and the vacancy formation volume of the 3d, 4d, and 5d transition and noble metals have been calculated within the local-density approximation. The calculations employ the order-N locally self-consistent Green's-function method in conjunction with a supercell approach and include electrostatic multipole corrections to the atomic sphere approximation. The results are in excellent agreement with available full-potential calculations and with the vacancy formation energies obtained in positron annihilation measurements. The variation of the vacancy formation energy through a transition-metal series and the effects of crystal and magnetic structure are investigated and discussed. [S0163-1829(99)07717-6].

【 授权许可】

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