The thermodynamic properties of LiBC are investigated by using the full-potential linearlzed muffin-tin orbital method （FP-LMTO） within the frame of density functional theory （DFT） and using the quasi-harmonic Deb...The thermodynamic properties of LiBC are investigated by using the full-potential linearlzed muffin-tin orbital method （FP-LMTO） within the frame of density functional theory （DFT） and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters a/a0 and c/c0, the ratio （c/a）/2, the normalized primitive volume V/V0 on pressure and temperature are successfully obtained. It is found that the interlayer covalent interactions （Li-B bonds or Li-C bonds） are more sensitive to temperature and pressure than intralayer ones （B-C bonds）, as gives rise to the extreme lattice anisotropy in the bulk hop LiBC.展开更多
基金The project supported by National Natural Science Foundation of China under Grant No. 10576020
文摘The thermodynamic properties of LiBC are investigated by using the full-potential linearlzed muffin-tin orbital method （FP-LMTO） within the frame of density functional theory （DFT） and using the quasi-harmonic Debye model. The dependencies of the normalized lattice parameters a/a0 and c/c0, the ratio （c/a）/2, the normalized primitive volume V/V0 on pressure and temperature are successfully obtained. It is found that the interlayer covalent interactions （Li-B bonds or Li-C bonds） are more sensitive to temperature and pressure than intralayer ones （B-C bonds）, as gives rise to the extreme lattice anisotropy in the bulk hop LiBC.
