共 15 条
[1]
CATLOW CRA, IN PRESS NATO ASI SE
[4]
Influence of gradient corrections on the bulk and surface properties of TiO2 and SnO2
[J].
PHYSICAL REVIEW B,
1996, 53 (03)
:957-960
[5]
Henrich V. E. C. P. A., 1994, SURFACE SCI METAL OX
[6]
Oxidation catalysts: A comparative simulation study of the lattice, defect and surface structure of the stannates ASnO(3) (A=Ca, Sr and Ba) and SnO2
[J].
JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS,
1996, 92 (12)
:2057-2063
[7]
Huber K. P., 1979, MOL SPECTRAAND MOL S, P8
[8]
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
[J].
PHYSICAL REVIEW B,
1996, 54 (16)
:11169-11186
[10]
AB-INITIO MOLECULAR-DYNAMICS FOR OPEN-SHELL TRANSITION-METALS
[J].
PHYSICAL REVIEW B,
1993, 48 (17)
:13115-13118