한국진공학회:학술대회논문집 (Proceedings of the Korean Vacuum Society Conference)
- 한국진공학회 2000년도 제18회 학술발표회 논문개요집
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- Pages.142-142
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- 2000
Surface Relaxation of Aluminum
- Cha, You-Yong (Department of Physics, Hong-Ik University) ;
- Han, Wone-Keun (Department of Physics, Hong-Ik University)
- 발행 : 2000.02.01
초록
We performed a total energy calculation of clean alumunum surfaces of three low indices based on a density functional theory with a local density approximation, using the Ceperly-Alder exhange correlation parametrized by Perdew and Zunger. Pseudopotentials were generated for Al of which the plane wave cut-off was 15Ry. We used Gaussian broadening of a Fermi level to accelerate the convergence of our calculation with the Gaussian energy smearing parameter of 0.005Ry. First, we determine the lattice constant of the aluminum of an face-centered-cubic structure to be 3.96 which is comparable to the experimental data of 4.05 . The cohesive energy of 4.20eV/atom and the bulk modulus of 0.775
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