摘要
The physical properties including structural,electronic,vibrational and thermodynamic properties of Zr1-xHfx Co（x is the concentration of constituent element Hf,and changes from 0 to 1） are investigated in terms of the ABINIT program.The results reveal that all of Zr（1-x）Hfx Co have similar physical properties.When Hf concentration x gradually increases from 0.0 to 1.0,the lattice constant decreases from 3.217°A to 3.195°A very slowly.The calculated density of states（DOS）indicates that the metallic nature is enhanced and the electrical conductivity turns better with the increase of Hf.Moreover,as Hf concentration increases from 0 to 1,the Fermi energy gradually increases from-6.96 e V to-6.21 e V,and the electronic density of states at the Fermi level（N（Ef）） decreases from 2.795 electrons/e V f.u.down to 2.594 electrons/e V f.u.,both of which imply the decrease of chemical stability.The calculated vibrational properties show that the increase of Hf concentration from 0 to 1 causes the maximum vibrational frequency to decrease gradually from about 223 cm^-1 to 186 cm^-1,which suggests a lower dispersion gradient and lower phonon group velocities for these modes.Finally,the phonon related thermodynamic properties are obtained and discussed.
The physical properties including structural,electronic,vibrational and thermodynamic properties of Zr1-xHfx Co（x is the concentration of constituent element Hf,and changes from 0 to 1） are investigated in terms of the ABINIT program.The results reveal that all of Zr（1-x）Hfx Co have similar physical properties.When Hf concentration x gradually increases from 0.0 to 1.0,the lattice constant decreases from 3.217°A to 3.195°A very slowly.The calculated density of states（DOS）indicates that the metallic nature is enhanced and the electrical conductivity turns better with the increase of Hf.Moreover,as Hf concentration increases from 0 to 1,the Fermi energy gradually increases from-6.96 e V to-6.21 e V,and the electronic density of states at the Fermi level（N（Ef）） decreases from 2.795 electrons/e V f.u.down to 2.594 electrons/e V f.u.,both of which imply the decrease of chemical stability.The calculated vibrational properties show that the increase of Hf concentration from 0 to 1 causes the maximum vibrational frequency to decrease gradually from about 223 cm^-1 to 186 cm^-1,which suggests a lower dispersion gradient and lower phonon group velocities for these modes.Finally,the phonon related thermodynamic properties are obtained and discussed.
作者
Jun-Chao Liu
Zhi-Hong Yuan
Shi-Chang Li
Xiang-Gang Kong
You Yu
Sheng-Gui Ma
Ge Sang
Tao Gao
刘俊超;袁志红;李世长;孔祥刚;虞游;马生贵;桑革;高涛(Institute of Atomic and Molecular Physics, Sichuan University, Chengdu 610065, China;College of Physical Science and Technology, Sichuan University, Chengdu 610065, China;College of Optoelectronic Technology, Chengdu University of Information Technology, Chengdu 610225, China;Science and Technology on Surface Physics and Chemistry Laboratory, P. O. Box 9071-35, Jiangyou 621907, China)
基金
Project supported by the National Natural Science Foundation of China(Grant No.21573200)
