A first-principles study of enhanced dielectric responses in Ti and Ce doped HfO2

被引：25

作者：

Dutta, Gargi ^{[1
]}

机构：

[1] UCL, Davy Faraday Res Lab, London WC1E 6BT, England

来源：

APPLIED PHYSICS LETTERS | 2009年 / 94卷 / 01期

关键词：

cerium; density functional theory; hafnium compounds; high-k dielectric thin films; permittivity; phonons; pseudopotential methods; titanium; TOTAL-ENERGY CALCULATIONS; GATE DIELECTRICS;

D O I：

10.1063/1.3063126

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

In this letter, the dielectric response in Ti and Ce doped hafnia (HfO2) has been investigated by density functional theory calculations based on pseudopotentials, plane wave basis, and local density approximation. It is found that Ti doped samples give greater dielectric response than Ce doped HfO2, with Hf0.5Ti0.5O2 having the highest response. The Born effective charges on atoms and infrared-active phonon modes have been studied; soft phonon modes cause enhancement in the responses. The materials remain insulating upon doping of HfO2 and are of potential importance for applications as gate oxide.

引用

页数：3

共 20 条

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