Charge-optimized many-body potential for the hafnium/hafnium oxide system

被引：135

作者：

Shan, Tzu-Ray ^{[1
]}

Devine, Bryce D. ^{[1
]}

Kemper, Travis W. ^{[1
]}

Sinnott, Susan B. ^{[1
]}

Phillpot, Simon R. ^{[1
]}

机构：

[1] Univ Florida, Dept Mat Sci & Engn, Gainesville, FL 32611 USA

来源：

PHYSICAL REVIEW B | 2010年 / 81卷 / 12期

基金：

美国国家科学基金会;

关键词：

PERMITTIVITY GATE DIELECTRICS; MOLECULAR-DYNAMICS; HFO2; FILMS; INTERFACIAL DIFFUSION; SILICON; HAFNIA; DEPOSITION; ZIRCONIA; CRYSTALLIZATION; TRANSITION;

D O I：

10.1103/PhysRevB.81.125328

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A dynamic-charge, many-body potential function is proposed for the hafnium/hafnium oxide system. It is based on an extended Tersoff potential for semiconductors and the charge-optimized many-body potential for silicon oxide. The materials fidelity of the proposed formalism is demonstrated for both hafnium metal and various hafnia polymorphs. In particular, the correct orders of the experimentally observed polymorphs of both the metal and the oxide are obtained. Satisfactory agreement is found for the structural and mechanical properties, defect energetics, and phase stability as compared to first-principles calculations and/or experimental values. The potential can be used in conjunction with the previously determined potentials for the Si and SiO2 system. This transferability is demonstrated by comparing the structure of a hafnia/silicon interface to that previously determined from electronic-structure calculations.

引用

页数：12

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