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】
Free