Structure optimization of YBa2Cu3O7 and its influence on phonons and Fermi surface

被引：41

作者：

Kouba, R ^{[1
]}

Ambrosch-Draxl, C ^{[1
]}

Zangger, B ^{[1
]}

机构：

[1] Graz Univ, Inst Theoret Phys, A-8010 Graz, Austria

来源：

PHYSICAL REVIEW B | 1999年 / 60卷 / 13期

关键词：

D O I：

10.1103/PhysRevB.60.9321

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We have optimized the: crystal structure of YBa2Cu3O7 using the local-density approximation in the framework of density functional theory. By this procedure we find excellent agreement with experimental data for the A(1g) phonon modes and their pressure dependence. With respect to previous calculations performed for the unrelaxed geometry a considerable part of the outermost Fermi surface sheet is lost. This finding explains why in that region of the Brillouin zone no feature has been detected experimentally. In accordance with measured data the hole pocket around the S point is absent.

引用

页码：9321 / 9324

页数：4

共 29 条

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