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First-principles study of bulk and (001) surface of TiC

โœ Scribed by Li-hong FANG; Li WANG; Jian-hong GONG; Hong-shang DAI; De-zhuang MIAO


Book ID
117693996
Publisher
Elsevier Science
Year
2010
Tongue
English
Weight
663 KB
Volume
20
Category
Article
ISSN
1003-6326

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## Abstract LCAO and PW DFT calculations of the lattice constant, bulk modulus, cohesive energy, charge distribution, band structure, and DOS for UN single crystal are analyzed. It is demonstrated that a choice of the uranium atom relativistic effective core potentials considerably affects the band