Thermal properties of high-k Hf1-xSixO2

doi:10.1088/1674-1056/21/7/076501

Abstract Classical atomistic simulations based on lattice dynamics theory and Born core-shell model are performed to systematically study the crystal structure and thermal properties of high-k Hf_1-xSi_xO₂. The coefficients of thermal expansion, specific heats, Gr黱eisen parameters, phonon densities of states, and Debye temperatures, are calculated at different temperatures and for different Si-doping concentrations. With the increase of Si-doping concentration, the lattice constant decreases. At the same time, both the coefficient of thermal expansion and the specific heat at constant volume of Hf_1-xSi_xO₂ also decrease. Gr黱eisen parameter is about 0.95 at temperature less than 100 K. Compared with Si-doped HfO₂, pure HfO₂ has higher Debye temperature when temperature is less than 25 K, while it has lower Debye temperature when temperature is larger than 50 K. Some simulation results accord well with experimental data. We expect that our results will be helpful for understanding the local lattice structure and thermal properties of Hf_1-xSi_xO₂.

Keywords: thermal properties lattice structure high-k material

Received: 09 November 2011
Revised: 19 January 2012
Accepted manuscript online:

PACS:	65.40.Ba	(Heat capacity)
	63.10.+a	(General theory)
	63.20.-e	(Phonons in crystal lattices)

Fund: Project supported by the National Natural Science Foundation of China (Grant Nos. 10964003 and 11164014), the Natural Science Foundation of Gansu Province, China (Grant No. 096RJZA102), the Specialized Research Fund for the Doctoral Program of Higher Education, China (Grant No. 20096201120002), and the China Postdoctoral Science Foundation (Grant Nos. 20100470886 and 201104324).

Corresponding Authors: Tang Fu-Ling
E-mail: tfl03@mails.tsinghua.edu.cn

Cite this article:

Si Feng-Juan(司凤娟), Lu Wen-Jiang(路文江), and Tang Fu-Ling(汤富领) Thermal properties of high-k Hf_1-xSi_xO₂ 2012 Chin. Phys. B 21 076501

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Thermal properties of high-k Hf_1-xSi_xO₂