Effects of O vacancies and C doping on dielectric properties of ZrO2:: A first-principles study

被引：45

作者：

Dutta, Gargi

Hembram, K. P. S. S.

Rao, G. Mohan

Waghmare, Umesh V.

机构：

[1] Jawaharlal Nehru Ctr Adv Sci Res, Theoret Sci Unit, Bangalore 560064, Karnataka, India

[2] Jawaharlal Nehru Ctr Adv Sci Res, Chem & Phys Mat Unit, Bangalore 560064, Karnataka, India

[3] Indian Inst Sci, Dept Instrumentat, Bangalore 560012, Karnataka, India

来源：

APPLIED PHYSICS LETTERS | 2006年 / 89卷 / 20期

关键词：

D O I：

10.1063/1.2388146

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The authors determine electronic properties, structural stability, and dielectric response of zirconia (ZrO2) with oxygen vacancies (O vacancies) and carbon doping (C doping) using first-principles density functional theory calculations based on pseudopotentials and a plane wave basis. They find significantly enhanced static dielectric response in zirconia with oxygen vacancies arising from a softened phonon mode. They also find that effects of carbon doping on the dielectric response are anisotropic. (c) 2006 American Institute of Physics.

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页数：3

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