Ab initio phonon calculations for the layered compound TiOCl -: art. no. 180409

被引：18

作者：

Pisani, L ^{[1
]}

Valentí, R ^{[1
]}

机构：

[1] Goethe Univ Frankfurt, Inst Theoret Phys, D-60054 Frankfurt, Germany

来源：

PHYSICAL REVIEW B | 2005年 / 71卷 / 18期

关键词：

D O I：

10.1103/PhysRevB.71.180409

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We present first-principles frozen-phonon calculations for the three Raman-active A(g) modes in the spin-1/2-layered TiOCl system within two different well-known approaches: the local-density approximation (LDA) and the so-called LDA+U approximation. We observe that the inclusion of electron correlation in a mean-field level as implemented in the LDA+U leads to a better overall agreement with experimental results. We also discuss the implications of the two approaches on the physics of TiOCl.

引用

页数：4

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