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Chinese Journal of High Pressure Physics  > 2006  >  20(3): 225-229 .
CHE Li-Xin, LI Yan, CUI Tian, ZHANG Miao, NIU Ying-Li, MA Yan-Ming, ZOU Guang-Tian. First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure[J]. Chinese Journal of High Pressure Physics, 2006, 20(3): 225-229 . doi: 10.11858/gywlxb.2006.03.001
Citation: CHE Li-Xin, LI Yan, CUI Tian, ZHANG Miao, NIU Ying-Li, MA Yan-Ming, ZOU Guang-Tian. First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure[J]. Chinese Journal of High Pressure Physics, 2006, 20(3): 225-229 . doi: 10.11858/gywlxb.2006.03.001
shu

First-Principles Study of the Isostructural Phase Transition of TiN under High Pressure

doi: 10.11858/gywlxb.2006.03.001
  • 1.

    Physics Department of Baicheng Normal School, Baicheng 137000, China;

  • 2.

    National Laboratory of Superhard Materials, Jilin University, Changchun 130012, China

More Information
  • Corresponding author: MA Yan-Ming
  • Received Date: 09 Oct 2005
  • Rev Recd Date: 17 Dec 2005
  • Publish Date: 05 Sep 2006
    Abstract
  • The equation of state, electronic and phonon band structure of TiN under high pressures have been studied using the pseudopotential plane-wave method and linear response theory within the density functional theory. The band structure with increasing pressure indicates that there is no electronic topological transition (ETT) with pressure. There exists soft modes in the phonon spectra for TiN at ambient condition, but these soft modes don't decrease further with increasing pressure. From these results, we conclude that the experimentally observed isostructural phase transition for TiN at the pressure range of 0~12 GPa is not due to the ETT and the phonon softening.

     

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