Chang-Wei Lü, Chen-Ju Wang, Jian-Bing Gu. First-principles study of structural, elastic, thermodynamic, electronic and optical properties of cubic boron nitride and hexagonal boron nitride at high temperature and high pressure [J]. Acta Physica Sinica, 2019, 68(7): 077102-1
- Acta Physica Sinica
- Vol. 68, Issue 7, 077102-1 (2019)
Fig. 1. Relationship between total energy and cell volume of c-BN and h-BN at 0 GPa and 0 K0 GPa和0 K下c-BN和h-BN的总能量与晶胞体积关系
Fig. 2. Effect of pressure on the elastic constants of c-BN and h-BN at 0 K0 K时, 压力对c-BN和h-BN的弹性常数的影响
Fig. 3. Phonon spectrum and density of phonon states of c-BN and h-BN at 0 K and 0 GPa0K和0GPa时c-BN和h-BN的声子谱和声子色散
Fig. 4. The normalized primitive cell volume V /V 0 versus temperature (a) and pressure for the c-BN
温度(a)和压力(b)对c-BN标准元胞体积V /V 0的影响
Fig. 5. The heat capacity C V versus temperature and pressure for the c-BN
c-BN比热容C V与压力(a)和温度(b)之间的关系
Fig. 6. The thermodynamic expansivity α versus pressure (a) and temperature (b) for the c-BNc-BN的热力学膨胀系数α与压力(a)和温度(b)的关系
Fig. 7. The Debye temperature Θ D versus pressure (a) and temperature (b) for the c-BN
c-BN的徳拜温度Θ D与压力(a)和温度(b)的关系
Fig. 8. The Grüneisen parameter γ versus pressure (a) temperature and (b) for the c-BNc-BN的格林艾森系数γ与压力(a)和温度(b)的关系
Fig. 9. Band structures for c-BN (a) and h-BN (b) at 0 GPa and 0 K0 GPa和0 K下c-BN (a)和h-BN (b)的能带结构
Fig. 10. Density of states for c-BN and h-BN at 0 GPa and 0 K0 GPa和0 K下c-BN和h-BN的态密度
Fig. 11. Complex dielectric functions of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的复介电函数
Fig. 12. Absorption coefficients of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的吸收系数
Fig. 13. Reflectivity of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的反射率
Fig. 14. Refractive index and extinction coefficient of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的折射率和消光系数
Fig. 15. Loss function of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的损失函数
Fig. 16. Conductivity of c-BN and h-BN at 0 K and 0 GPa0 K和0 GPa时c-BN和h-BN的光电导率
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Table 2.
Elastic constants, Debye temperature and average sound velocity of c-BN and h-BN at 0 K and 0 GPa[35,36,40−46]
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Table 3.
Effect of pressure on the elastic constants of c-BN and h-BN at 0 K
0 K时, 压力P对c-BN和h-BN的弹性常数
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