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Chinese Journal of High Pressure Physics  > 2014  >  28(2): 161-167.
REN Xiao-Guang, CUI Xue-Han, WU Bao-Jia, GU Guang-Rui. Electronic Structure and Lattice Dynamics of Intermetallic Compounds CaAlSi at High-Pressure[J]. Chinese Journal of High Pressure Physics, 2014, 28(2): 161-167. doi: 10.11858/gywlxb.2014.02.005
Citation: REN Xiao-Guang, CUI Xue-Han, WU Bao-Jia, GU Guang-Rui. Electronic Structure and Lattice Dynamics of Intermetallic Compounds CaAlSi at High-Pressure[J]. Chinese Journal of High Pressure Physics, 2014, 28(2): 161-167. doi: 10.11858/gywlxb.2014.02.005
shu

Electronic Structure and Lattice Dynamics of Intermetallic Compounds CaAlSi at High-Pressure

doi: 10.11858/gywlxb.2014.02.005

  • Department of Physics, College of Science, Yanbian University, Yanji 133002, China

  • Received Date: 09 Jul 2012
  • Rev Recd Date: 01 Nov 2012
    Abstract
  • Using first-principles which base on density functional theory, systematacially research on the electronic structure and lattice dynamics of ternary intermetallic compounds CaAlSi under high pressure was conducted.The ternary intermetallic compounds CaAlSi has six angles honeycomb structure similar with MgB2, except that Ca atom replaces the position of Mg atom, Al atom and Si atom occupy the position of B atom disorderly.According to calculations on energy band and three-dimensional Fermi surface, we discover that energy band experiences electron topological changes nearby CaAlSi fermi surface under pressure.The pressure can lead to electronic topology structure phase change.The lattice dynamics of the CaAlSi are studied under pressure.The investigation shows that optical branchs soften along the A-L-H line and phonon modes harden under pressure.It indicates that the structure of the intermetallic compound is unstable under pressure, and a new structure may be found in the case of increasing pressue.

     

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