A first-principles DFT study of un bulk and (001) surface: Comparative LCAO and PW calculations

Journal of Computational Chemistry

Volumn 29, Issue 13, 2008, Pages 2079-2087

  Evarestov, R A ^a   Bandura, A V ^a   Losev, M V ^a   Kotomin, E A ^b   Zhukovskii, Yu F ^b   Bocharov, D ^b  

^a ST PETERSBURG STATE UNIVERSITY   (Russian Federation)

^b UNIVERSITY OF LATVIA   (Latvia)

Author keywords

Actinides; First principles calculations; Uranium nitride

Indexed keywords

ACTINIDES; ATOMIC PHYSICS; ATOMS; BAND STRUCTURE; CHARGE DISTRIBUTION; CHEMICAL BONDS; CRYSTAL STRUCTURE; CRYSTALLOGRAPHY; DISCRETE FOURIER TRANSFORMS; ELECTRIC CURRENTS; ELECTRONIC STRUCTURE; MAGNETIC STRUCTURE; POWDERS; PROBABILITY DENSITY FUNCTION; SINGLE CRYSTALS; SULFUR COMPOUNDS; TRANSURANIUM ELEMENTS; URANIUM;

BULK MODULUS; COHESIVE ENERGIES; COVALENT CHEMICAL BONDING; DFT CALCULATIONS; DFT STUDY; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATIONS; FORMATION ENERGIES; LOW TEMPERATURES; RELATIVISTIC EFFECTIVE CORE POTENTIALS; URANIUM ATOMS; URANIUM NITRIDE;

CRYSTAL ATOMIC STRUCTURE;

EID: 50149094257     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21023     Document Type: Article

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