First-principles molecular-dynamics study of the (0001) α-quartz surface

被引:130
作者
Rignanese, GM
De Vita, A
Charlier, JC
Gonze, X
Car, R
机构
[1] Catholic Univ Louvain, Unite Physicochim & Phys Mat, B-1348 Louvain, Belgium
[2] Inst Romand Rech Numer Phys Mat, CH-1015 Lausanne, Switzerland
[3] Univ Trieste, Dipartimento Ingn Mat, I-34127 Trieste, Italy
[4] INFM, I-34127 Trieste, Italy
[5] Univ Geneva, Dept Condensed Matter Phys, CH-1211 Geneva, Switzerland
来源
PHYSICAL REVIEW B | 2000年 / 61卷 / 19期
关键词
D O I
10.1103/PhysRevB.61.13250
中图分类号
T [工业技术];
学科分类号
08 ;
摘要
We present an ab initio investigation of the structural and electronic properties of the (0001) alpha-quartz surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction presents an unexpected densification of the two uppermost layers of SiO2 tetrahedral units, with three-membered and six-membered rings that do not exist in bulk alpha-quartz. The electronic density of states for this surface is very similar to the bulk one, except for a typical feature of SiO2 under pressure, namely the disappearance of the gap between Si-O bonding and O 2p nonbonding states.
引用
收藏
页码:13250 / 13255
页数:6
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