Electronic structures and mechanical properties of uranium monocarbide from first-principles LDA + U and GGA + U calculations

Physics Letters, Section A: General, Atomic and Solid State Physics

Volumn 373, Issue 39, 2009, Pages 3577-3581

  Shi, Hongliang ^a,b   Zhang, Ping ^a,c   Li, Shu Shen ^b   Sun, Bo ^a   Wang, Baotian ^d  

^a INSTITUTE OF APPLIED PHYSICS AND COMPUTATIONAL MATHEMATICS   (China)

^b INSTITUTE OF SEMICONDUCTORS   (China)

^c PEKING UNIVERSITY   (China)

^d SHANXI UNIVERSITY   (China)

Author keywords

Elastic constants; First principle calculation; GGA + U; LDA + U; Phonon dispersion

Indexed keywords

ACOUSTIC DISPERSION; CALCULATIONS; ELASTIC CONSTANTS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MECHANICAL PROPERTIES; PHONONS; STRAIN MEASUREMENT; URANIUM CARBIDE;

EXCHANGE-CORRELATION POTENTIAL; FIRST PRINCIPLE CALCULATIONS; FIRST-PRINCIPLES CALCULATION; GENERALIZED GRADIENT APPROXIMATIONS; GGA + U; LDA + U; PHONON DISPERSIONS; PROJECTOR AUGMENTED WAVES;

LOCAL DENSITY APPROXIMATION;

EID: 69049120122     PISSN: 03759601     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.physleta.2009.07.074     Document Type: Article

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