First-principles study of negative thermal expansion in zinc oxide

DOI PDF 被引用文献4件
  • Zhanyu Wang
    International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University , Zhengzhou 450001, China
  • Fei Wang
    International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University , Zhengzhou 450001, China
  • Lei Wang
    International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University , Zhengzhou 450001, China
  • Yu Jia
    International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University , Zhengzhou 450001, China
  • Qiang Sun
    International Joint Research Laboratory for Quantum Functional Materials of Henan, and School of Physics and Engineering, Zhengzhou University , Zhengzhou 450001, China

書誌事項

公開日
2013-08-09
DOI
  • 10.1063/1.4817902
公開者
AIP Publishing

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説明

<jats:p>We present the first-principles calculations of vibrational and thermal properties for wurtzite and zinc-blende zinc oxide (ZnO) within DFT and quasi-harmonic approximation, especially for their negative thermal expansion (NTE) behavior. For the wurtzite and zinc-blende phases, negative thermal expansions are obtained at T &lt; 95 K and T &lt; 84 K, respectively. For the wurtzite structure, calculated phonon frequencies and mode Grüneisen parameters of low-energy modes are in good agreement with that determined experimentally. And the thermal expansion coefficient is found to be in good agreement with the experimental results. Like many other NTE semiconductors, detailed study of both phases shows that maximum contribution to NTE comes from low-frequency transverse acoustic modes, while for the wurtzite structure the contribution of longitudinal acoustic and lowest-energy optical modes is not ignorable. From the specific analysis of the vibration modes, we found that the negative thermal expansion in ZnO is dominated by the tension effect.</jats:p>

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