EVELIO
FRANCISCO MIGUELEZ
Catedrático de Universidad
VICTOR
LUAÑA CABAL
Investigador/a
Publications dans lesquelles il/elle collabore avec VICTOR LUAÑA CABAL (18)
2004
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GIBBS: Isothermal-isobaric thermodynamics of solids from energy curves using a quasi-harmonic Debye model
Computer Physics Communications, Vol. 158, Núm. 1, pp. 57-72
2002
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Hirshfeld surfaces as approximations to interatomic surfaces
Journal of Chemical Physics, Vol. 117, Núm. 3, pp. 1017-1023
1999
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Strategies for determining and using ab initio interionic potentials
Radiation Effects and Defects in Solids, Vol. 151, Núm. 1, pp. 223-228
1997
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Universal-binding-energy relations across the rock-salt-cesium chloride phase transition in alkali halides
Physical Review B - Condensed Matter and Materials Physics, Vol. 56, Núm. 6, pp. 3010-3015
1995
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Energetics of the RbF + CaF2 ↠ RbCaF3 solid state reaction: A first-principles study
Radiation Effects and Defects in Solids, Vol. 134, Núm. 1-4, pp. 193-196
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Theoretical study of the coordination of the cr3+ ion in α-Al2O3
Radiation Effects and Defects in Solids, Vol. 134, Núm. 1-4, pp. 123-126
1994
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Pressure-induced B1-B2 phase transition in alkali halides: General aspects from first-principles calculations
Physical Review B, Vol. 49, Núm. 5, pp. 3066-3074
1993
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Low- and high-pressure ab initio equations of state for the alkali chlorides
Physical Review B, Vol. 48, Núm. 9, pp. 5891-5901
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Quantum mechanical cluster calculations of ionic materials: the ab initio perturbed ion (version 7) program
Computer Physics Communications, Vol. 77, Núm. 1, pp. 107-134
1992
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Electronic structure and electronic excitations of solid neon from an ab initio atom-in-the-lattice approach
Journal of Physical Chemistry, Vol. 96, Núm. 5, pp. 2301-2307
1991
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Local wave functions for multinegative ions in solids
Radiation Effects and Defects in Solids, Vol. 119-121, Núm. 2, pp. 727-728
1988
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The coulombic lattice potential of ionic compounds: The cubic perovskites
Journal of Chemical Education, Vol. 65, Núm. 1, pp. 6-9
1987
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3D-4S AND 3D-4P ELECTRONIC-TRANSITIONS IN M-2+-NAF AND M-2+-KMGF3 (M = V, CR, AND MN) - RESULTS OF A CLUSTER-MODEL CALCULATION
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 84, Núm. 6, pp. 855-861
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A NEW MODEL FOR THE CLUSTER-LATTICE INTERACTION IN CLUSTER-TYPE CALCULATIONS OF TRANSITION-METAL IONS IN CRYSTALS
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 84, Núm. 6, pp. 863-869
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Core projection effects in near-ab-initio valence calculations. II. Ground state geometry of octahedral chromium (I, II, III, and IV) hexafluorides
Journal of Solid State Chemistry, Vol. 66, Núm. 2, pp. 263-282
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ELECTRONIC DEFORMATION DENSITY MAPS FOR MANGANESE AND CHROMIUM HEXAFLUORIDE IONS
JOURNAL DE CHIMIE PHYSIQUE ET DE PHYSICO-CHIMIE BIOLOGIQUE, Vol. 84, Núm. 6, pp. 871-874
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ON THE RML DEPENDENCE OF THE COVALENCY IN OCTAHEDRAL HEXAFLUORIDES OF TRANSITION-METAL IONS
CRYSTAL LATTICE DEFECTS AND AMORPHOUS MATERIALS, Vol. 15, Núm. 1-4, pp. 53-58
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THEORETICAL D-D SPECTRUM AND SPECTRAL PARAMETERS OF CRZ+(Z=1-4), MN-2+, AND V-2+ IN FLUORIDE LATTICES
CRYSTAL LATTICE DEFECTS AND AMORPHOUS MATERIALS, Vol. 15, Núm. 1-4, pp. 45-51