Electronic properties of the binary noble metal nitride PtN: First-principles calculations

被引：49
作者：
Kanoun, MB
Goumri-Said, S
机构：
[1] Univ Belkaid, Fac Sci, Dept Phys, Unite Rech Mat & Energies Renouvelables, Tilimsen 13000, Algeria
[2] Univ Kaiserslautern, Dept Phys, Condensed Matter Theory Grp, D-67653 Kaiserslautern, Germany
来源：
PHYSICAL REVIEW B | 2005年 / 72卷 / 11期
关键词：
D O I：
10.1103/PhysRevB.72.113103
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
This paper is devoted to the first-principles calculations of electronic properties of the recently synthesized noble metal nitride (PtN) [E. Gregoryanz , Nature Material 3, 294 (2004)]. We report in this work the band structure, and total and partial densities of states, which show the metal character of PtN. These results indicate that there is a strong hybridization between the N(p) states and the Pt(d) states with the energy position. The bonding character of PtN is determined by two competitive processes: a loss in metal-metal bond strength and a gain in energy due to favorable bonding interactions with the Pt atom.
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