The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter （HGH） type...The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter （HGH） type in the frame of local density approximation and using the quasi-harmonic Debye model, separately, Moreover, tbe dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained,展开更多
The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride （c-BN） （110） superlattice are investigated by the plane wave density functional theory approach and using the on-site...The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride （c-BN） （110） superlattice are investigated by the plane wave density functional theory approach and using the on-site core electron as a reference energy level. For the strained diamond/c-BN superlattice, the valence band offset of around 1.50 eV is in good agreement with those using all the electrons methods. As for the longitudinally relaxed superlattice, the valence band offset of around 1.28 eV is smaller than that of the strained superlattice. The reason for this is mainly due to the split of the valence band maximum caused by the anisotropic strain.展开更多
基金Project supported by the National Natural Science Foundation of China （Grant No 10576020） and by the SRF for R0CS of SEM of China （Grant No 2004176-6-4）.
文摘The elastic constants and thermodynamic properties of c-BN are calculated using the first-principles plane wave method with the relativistic analytic pseudopotential of the Hartwigen, Goedecker and Hutter （HGH） type in the frame of local density approximation and using the quasi-harmonic Debye model, separately, Moreover, tbe dependences of the normalized volume V/V0 on pressure P, as well as the bulk modulus B, the thermal expansion α, and the heat capacity CV on pressure P and temperature T are also successfully obtained,
基金supported by the National Natural Science Foundation of China (Grant No.60877017)the Innovation Program of Shanghai Municipal Education Commission (Grant No.08YZ04)the Shanghai Leading Academic Discipline Project (Grant No.S30107)
文摘The valence band offsets of the strained and longitudinally relaxed diamond/cubic boron-nitride （c-BN） （110） superlattice are investigated by the plane wave density functional theory approach and using the on-site core electron as a reference energy level. For the strained diamond/c-BN superlattice, the valence band offset of around 1.50 eV is in good agreement with those using all the electrons methods. As for the longitudinally relaxed superlattice, the valence band offset of around 1.28 eV is smaller than that of the strained superlattice. The reason for this is mainly due to the split of the valence band maximum caused by the anisotropic strain.
