GEOMETRICAL-STRUCTURE AND ELECTRONIC-STRUCTURE OF THE RECONSTRUCTED DIAMOND(100) SURFACE

被引：51
作者：
KRESS, C
FIEDLER, M
SCHMIDT, WG
BECHSTEDT, F
机构：
[1] Institut für Festkörpertheorie und Theoretische Optik, Friedrich-Schiller-Universität, 07743 Jena
来源：
PHYSICAL REVIEW B | 1994年 / 50卷 / 23期
关键词：
D O I：
10.1103/PhysRevB.50.17697
中图分类号：
T [工业技术];
学科分类号：
08 ;
摘要：
We present the result of fully self-consistent ab initio density-functional calculations for clean C(100) surfaces. Studying 2×2 and 2×1 reconstructed surfaces, we find the symmetric dimer 2×1 geometry to be the ground state. The corresponding electronic band structure is calculated within the GW approximation, i.e., many-body quasiparticle effects are included. © 1994 The American Physical Society.
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页码：17697 / 17700
页数：4
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