Ab initio calculations of CaCu3Ti4O12 under high pressure:: Structural and electronic properties -: art. no. 014106

被引：21

作者：

Fagan, SB ^{[1
]}

Souza, AG ^{[1
]}

Ayala, AP ^{[1
]}

Mendes, J ^{[1
]}

机构：

[1] Univ Fed Ceara, Dept Fis, BR-60455900 Fortaleza, Ceara, Brazil

来源：

PHYSICAL REVIEW B | 2005年 / 72卷 / 01期

关键词：

D O I：

10.1103/PhysRevB.72.014106

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

We calculate structural and electronic properties of CaCu3Ti4O12 from ambient pressure up to 10.0 GPa using total-energy first-principles methods. Analysis of the simulated high-pressure structure suggests a pressure-induced structural phase transition between 3 and 4 GPa with the crystalline structure changing from Im (3) over bar (cubic) to R (3) over bar (rhombohedral). By analyzing the electronic band structure, we have observed a pressureinduced semiconductor- metallic transition between 6 and 7 GPa.

引用

页数：5

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