Zhiqin WEN, Binrong HUANG, Taoyi LU, Zhengguang ZOU. Pressure on the Structure and Thermal Properties of PbTiO3: First-principle Study [J]. Journal of Inorganic Materials, 2022, 37(7): 787
- Journal of Inorganic Materials
- Vol. 37, Issue 7, 787 (2022)
1. Crystal structures of (a) CP-PTO, (b) TP-PTO and (c, d) PP-PTO
2. Variation of TP-PTO, CP-PTO and PP-PTO volume ratios (V /V 0) under different pressures
3. Change of total density of states (TDOS) of TP-PTO (a), CP-PTO (b) and PP-PTO (c) under different pressures
4. Variation of elastic constants (C ij) of TP-PTO, CP-PTO and PP-PTO with pressure
5. Variation of Debye temperature of TP-PTO, CP-PTO and PP-PTO with pressure and temperature
6. Entropy (S ) of TP-PTO, CP-PTO and PP-PTO as a function of pressure and temperature
7. Pressure- and temperature-dependent heat capacity at constant volume (Cv ) of TP-PTO, CP-PTO and PP-PTO
8. Pressure- and temperature-dependent heat capacity at constant pressure (C p) of TP-PTO, CP-PTO and PP-PTO
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Table 1. Calculated lattice constant and enthalpy of formation of PTO at 0 GPa along with feasible experimental (Exp.) and theoretical calculation (Cal.) values
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Table 2. Calculated band gap of PTO under 0-30 GPa pressure
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Table 3. Elastic constant (Cij, GPa) of PTO under 0 GPa pressure as well as available experimental (Exp.) and theoretical calculation (Cal.) data
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Table 4. Bulk modulus (B), shear modulus (G), Young's modulus (E), Poisson's ratio (ν), and anisotropy (Au) of PTO under various pressures
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