First-principles Study on the Electronic Structure and Stability of Mo2-xCrxC
来源期刊：Journal Of Wuhan University Of Technology Materials Science Edition2009年第S1期
论文作者：汪向荣 闫牧夫
文章页码：37 - 40
摘 要：This paper deals with the electronic structure and stability of a series of carbides Mo2-xCrxC based on the pseudopotential plane-waves approach of density functional theory and using the generalized gradient approximation（GGA） for the exchange and correlation potential.The calculation results of formation energies demonstrate that the structure Mo2-xCrxC in range of 0≤x≤1.75 is stable under ambient conditions.The formation energies/stabilities of the structures Mo2-xCrxC increase /reduce with enhancing the content of Cr in the structure.Calculated density of state（DOS） show that an increase in the content of Cr dissolving in Mo2-xCrxC crystal cell can lead to the crystal cell volume slightly to shrinkage,TDOS to be elevated at the Fermi level and the peak value of DOS to decrease at the lower energy region from-13.78 to-10.16 eV.Mulliken population analysis explains that the Mo2-xCrxC phase possess the metallic,covalent and ionic bonds.
汪向荣，闫牧夫
School of Materials Science and Engineering,Harbin Institute of Technology
摘 要：This paper deals with the electronic structure and stability of a series of carbides Mo2-xCrxC based on the pseudopotential plane-waves approach of density functional theory and using the generalized gradient approximation（GGA） for the exchange and correlation potential.The calculation results of formation energies demonstrate that the structure Mo2-xCrxC in range of 0≤x≤1.75 is stable under ambient conditions.The formation energies/stabilities of the structures Mo2-xCrxC increase /reduce with enhancing the content of Cr in the structure.Calculated density of state（DOS） show that an increase in the content of Cr dissolving in Mo2-xCrxC crystal cell can lead to the crystal cell volume slightly to shrinkage,TDOS to be elevated at the Fermi level and the peak value of DOS to decrease at the lower energy region from-13.78 to-10.16 eV.Mulliken population analysis explains that the Mo2-xCrxC phase possess the metallic,covalent and ionic bonds.
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