Mechanical and chemical bonding properties of ground state BeH2

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	Mechanical and chemical bonding properties of ground state BeH2
	Wang BT ; Zhang P ; Shi HL ; Sun B ; Li WD
刊名	european physical journal b
	2010
卷号	74 期号:3 页码:303-308
关键词	BERYLLIUM HYDRIDE AB-INITIO MGH2
通讯作者	wang, bt, shanxi univ, inst theoret phys, taiyuan 030006, peoples r china. 电子邮箱地址: zhang_ping@iapcm.ac.cn
合作状况	国内
英文摘要	the crystal structure, mechanical properties and electronic structure of ground state beh2 are calculated employing the first-principles methods based on the density functional theory. our calculated structural parameters at equilibrium volume are well consistent with experimental results. elastic constants, which well obey the mechanical stability criteria, are firstly theoretically acquired. the bulk modulus b, shear modulus g, young's modulus e, and poisson's ratio upsilon are deduced from the elastic constants. the bonding nature in beh2 is fully interpreted by combining characteristics in band structure, density of states, and charge distribution. the ionicity in the be-h bond is mainly featured by charge transfer from be 2s to h 1s atomic orbitals while its covalency is dominated by the hybridization of h 1s and be 2p states. the bader analysis of beh2 and mgh2 are performed to describe the ionic/covalent character quantitatively and we find that about 1.61 (1.6) electrons transfer from each be (mg) atom to h atoms.; submitted by 阎军 (yanj@red.semi.ac.cn) on 2010-04-28t01:11:47z no. of bitstreams: 1 mechanical and chemical bonding properties of ground state beh2.pdf: 325757 bytes, checksum: 0f19c63b50de50b7ae165c14a06be6ec (md5); approved for entry into archive by 阎军(yanj@red.semi.ac.cn) on 2010-04-28t01:21:49z (gmt) no. of bitstreams: 1 mechanical and chemical bonding properties of ground state beh2.pdf: 325757 bytes, checksum: 0f19c63b50de50b7ae165c14a06be6ec (md5); made available in dspace on 2010-04-28t01:21:49z (gmt). no. of bitstreams: 1 mechanical and chemical bonding properties of ground state beh2.pdf: 325757 bytes, checksum: 0f19c63b50de50b7ae165c14a06be6ec (md5) previous issue date: 2010; 国内
学科主题	半导体物理
收录类别	SCI
语种	英语
公开日期	2010-04-28 ; 2010-10-15
内容类型	期刊论文
源URL	[http://ir.semi.ac.cn/handle/172111/11202]
专题	半导体研究所_半导体超晶格国家重点实验室
推荐引用方式 GB/T 7714	Wang BT,Zhang P,Shi HL,et al. Mechanical and chemical bonding properties of ground state BeH2[J]. european physical journal b,2010,74(3):303-308.
APA	Wang BT,Zhang P,Shi HL,Sun B,&Li WD.(2010).Mechanical and chemical bonding properties of ground state BeH2.european physical journal b,74(3),303-308.
MLA	Wang BT,et al."Mechanical and chemical bonding properties of ground state BeH2".european physical journal b 74.3(2010):303-308.