期刊
PHYSICAL REVIEW B
卷 78, 期 23, 页码 -出版社
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.235121
关键词
ab initio calculations; electronic structure; intercalation compounds; sodium compounds; titanium compounds
资金
- Spanish Ministry of Education and Science [MAT2006-10618]
A theoretical study on the electronic structure of titanium sulfide compounds TiS2 intercalated with Na is presented using generalized gradient approximation (GGA)+U calculations. Na-intercalated TiS2 compounds are well-known materials in the field of battery systems. The atomic structure of available experimental ultraviolet photoemission spectroscopy (UPS) data is discussed and modeled on a Na3Ti12S24 unit cell. The on-site effective correlation term U is determined from first principles following a linear-response method for the Ti 3d electrons of this compound and the corresponding host TiS2. Valence electronic structures obtained from subsequent GGA+U calculations are compared to experimental UPS available data and to standard GGA results for both compounds. The improvement achieved with the ab initio GGA+U method and the agreement with the experimental spectra are discussed.
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