First-principles calculation of Cu(100)c(2 × 2)Cu3d surface alloy formation energy: Improvement by generalized gradient approximation

Physica B: Condensed Matter

Volumn 237-238, Issue , 1997, Pages 359-360

  Asada, T ^a   Blugel S ^b  

^a SHIZUOKA UNIVERSITY   (Japan)

^b FORSCHUNGSZENTRUM JÜLICH   (Germany)

Author keywords

Generalized gradient approximation; Surface alloys; Surface magnetism

Indexed keywords

APPROXIMATION THEORY; ELECTRON ENERGY LEVELS; LATTICE CONSTANTS; MAGNETISM; SUBSTRATES;

FIRST PRINCIPLES CALCULATIONS; GENERALIZED GRADIENT APPROXIMATION; LOCAL SPIN DENSITY APPROXIMATION (LSDA);

COPPER ALLOYS;

EID: 0031188265     PISSN: 09214526     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0921-4526(97)00230-5     Document Type: Article

References (6)

1. M. Wuttig, Y. Gauthier and S. Blügel, Phys. Rev. Lett. 70 (1993) 3619.
2. S. Blügel, Phys. Rev. Lett., submitted.
3. V.L. Moruzzi, J.F. Janak and A.R. Williams, Calculated Electronic Properties of Metals (Pergamon, New York, 1978).
4. J.P. Perdew et al., Phys. Rev. B. 46 (1992) 6671.
5. T. Hoshino et al., Phys. Rev. B. 47 (1993) 5106.
6. T. Asada and S. Blügel, Phys. Rev. B., to be submitted.