CALCULATED ELECTRONIC-STRUCTURE OF METASTABLE PHASES OF CU

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	CALCULATED ELECTRONIC-STRUCTURE OF METASTABLE PHASES OF CU
	ZHOU, YM ; LAI, WY ; WANG, JQ
刊名	PHYSICAL REVIEW B
	1994
卷号	49 期号:7 页码:4463
关键词	CENTERED-TETRAGONAL COPPER GENERALIZED GRADIENT APPROXIMATION CORRELATION-ENERGY EPITAXIAL-GROWTH EXCHANGE MOLECULES ACCURATE SOLIDS ATOMS GAS
ISSN号	0163-1829
通讯作者	ZHOU, YM: CHINESE ACAD SCI,INST PHYS,BEIJING 100080,PEOPLES R CHINA.
中文摘要	The electronic energy band and ground-state properties for the existing body-centered-cubic (bcc) and body-centered-tetragonal (bct) crystals, and the predicted hexagonal-close-packed (hcp) structure of elemental copper have been calculated by using first-principles density-functional linear muffin-tin orbital methods in a unified scheme. Results are presented in the form of the energy-band structure in k space and the total energy as a function of the lattice constant. A recent proposed generalized gradient approximation scheme gives more accurate values than the standard local-density approximation. The calculated band structure of bct-Cu is in good agreement with that measured in photoemission experiments, on Cu films grown epitaxialy on Pd{001} and on Pt{001}. The equilibrium lattice constants given by us are in good agreement with those obtained from experiments on bct-Cu and bcc-Cu films. The possibility of the existence of an artificial structure of hcp-Cu has been discussed.
收录类别	SCI
语种	英语
公开日期	2013-09-17
内容类型	期刊论文
源URL	[http://ir.iphy.ac.cn/handle/311004/34432]
专题	物理研究所_物理所公开发表论文_物理所公开发表论文_期刊论文
推荐引用方式 GB/T 7714	ZHOU, YM,LAI, WY,WANG, JQ. CALCULATED ELECTRONIC-STRUCTURE OF METASTABLE PHASES OF CU[J]. PHYSICAL REVIEW B,1994,49(7):4463.
APA	ZHOU, YM,LAI, WY,&WANG, JQ.(1994).CALCULATED ELECTRONIC-STRUCTURE OF METASTABLE PHASES OF CU.PHYSICAL REVIEW B,49(7),4463.
MLA	ZHOU, YM,et al."CALCULATED ELECTRONIC-STRUCTURE OF METASTABLE PHASES OF CU".PHYSICAL REVIEW B 49.7(1994):4463.