Ab initio calculations of the electronic structure of the silver palladium oxide Ag2PdO2

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	Ab initio calculations of the electronic structure of the silver palladium oxide Ag2PdO2
	L. H. Yu; K. L. Yao; Z. L. Liu
	2003
发表期刊	Physica B-Condensed Matter
ISSN	0921-4526
卷号	337 期号:1-4 页码:102-110
摘要	Ab initio calculations of the electronic structure were performed for the silver palladium oxide, Ag2PdO2 by the full potential mixed linearized augmented plane wave and augmented plane wave plus local orbitals method (mixed LAPW/APW + lo) within the density functional theory and using the generalized gradient approximation (GGA96, Phys. Rev. Lett. 77 (1996) 3865) for the exchange-correlation potential. The lattice parameters were calculated from the ground-state total energy versus volume curve, and are in good agreement with the available experimental results. Our calculations of band structure predicted that the compound Ag2PdO2 has indirect band gap, and the Pd 4d states strongly hybridize with the O 2p states all over the valence bands and conduction bands. The valence bands are composed mainly of Ag, Pd 4d states and 0 2p states, while the conduction bands consist mainly of the Pd 4d states and 0 2p states. In addition, focusing on the calculation precision of the band gap, three different kinds of basis sets ("pure" LAPW, APW + lo and mixed LAPW/APW + lo) and three versions of exchange-correlation potential (GGA96, Phys. Rev. Lett. 77 (1996) 3865; LIDA, Phys. Rev. B 45 (1992) 13244; GGA91, Phys. Rev. B 46 (1992) 6671; Ziesche and Eschrig (Eds.), Electronic Structure of Solids '91, Akademie Verlag, Berlin, 199 1, p. 11) were chosen to calculate the band structure, the results show that the three basis sets lead to almost the same band gap values. (C) 2003 Elsevier B.V. All rights reserved.
部门归属	huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china. huazhong univ sci & technol, state key lab laser technol, wuhan 430074, peoples r china. chinese acad sci, int ctr mat phys, shenyang 110015, peoples r china.;yu, lh (reprint author), huazhong univ sci & technol, dept phys, wuhan 430074, peoples r china
关键词	Silver Palladium Oxide Ab Initio Calculation Mixed Lapw/apw Plus Lo Method Band Structure Band Gap Generalized Gradient Approximation Plane-wave Method Crystal-structure Band-structure Phase-diagram System Copper Energy Solids
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WOS记录号	WOS:000185267800013
引用统计	被引频次：4[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/36137
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	L. H. Yu,K. L. Yao,Z. L. Liu. Ab initio calculations of the electronic structure of the silver palladium oxide Ag2PdO2[J]. Physica B-Condensed Matter,2003,337(1-4):102-110.
APA	L. H. Yu,K. L. Yao,&Z. L. Liu.(2003).Ab initio calculations of the electronic structure of the silver palladium oxide Ag2PdO2.Physica B-Condensed Matter,337(1-4),102-110.
MLA	L. H. Yu,et al."Ab initio calculations of the electronic structure of the silver palladium oxide Ag2PdO2".Physica B-Condensed Matter 337.1-4(2003):102-110.