Molecular dynamics simulation and chemical bonding analysis of MgB2C2

Computational Materials Science

Volumn 37, Issue 3, 2006, Pages 220-225

  Lebegue S ^a   Arnaud, B ^b   Alouani, M ^c  

^a UPPSALA UNIVERSITY   (Sweden)

^b Grp Matiere Cond et Mat   (France)

^c INSTITUT DE PHYSIQUE ET CHIMIE DES MATÉRIAUX DE STRASBOURG   (France)

Author keywords

Atomic relaxation; Density of states; Electronic structure calculation; Total energy calculation

Indexed keywords

CHARGE TRANSFER; CHEMICAL BONDS; COMPUTER SIMULATION; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; SUPERCONDUCTING MATERIALS; SUPERCONDUCTIVITY;

ATOMIC RELAXATION; DENSITY OF STATES; ELECTRONIC STRUCTURE CALCULATION; PROJECTOR AUGMENTED PLANE WAVE; TOTAL ENERGY CALCULATION;

MAGNESIUM COMPOUNDS;

EID: 33746255240     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2005.06.015     Document Type: Article

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