First-principles phonon calculations of Fe4+ impurity in SrTiO3

被引：6

作者：

Blokhin, E. ^{[1
]}

Kotomin, E. A. ^{[1
,2
]}

Maier, J. ^{[1
]}

机构：

[1] Max Planck Inst Solid State Res, Stuttgart, Germany

[2] Univ Latvia, Inst Solid State Phys, Riga, Latvia

来源：

JOURNAL OF PHYSICS-CONDENSED MATTER | 2012年 / 24卷 / 10期

关键词：

SCATTERING; OXIDES;

D O I：

10.1088/0953-8984/24/10/104024

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

The results of hybrid density functional theory calculations on phonons in Sr(FexTi1-x)O-3 solid solution within the formalism of a linear combination of atomic orbitals are presented. The phonon density of states (DOS) calculated for 6.25% Fe4+ impurities is reported and defect-induced phonon modes are identified. Based on our calculations and group-theoretical analysis, we suggest for the first time an interpretation of experimentally observed Raman- and IR-active modes.

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页数：4

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