Chem. J. Chinese Universities ›› 2016, Vol. 37 ›› Issue (5): 920.doi: 10.7503/cjcu20160028
• Physical Chemistry • Previous Articles Next Articles
LI Tan, ZHANG Xiaochao*(), WANG Kai, LI Rui, FAN Caimei*
Received:
2016-01-13
Online:
2016-05-10
Published:
2016-04-12
Contact:
ZHANG Xiaochao,FAN Caimei
E-mail:zhangxiaochao@tyut.edu.cn
Supported by:
CLC Number:
TrendMD:
LI Tan, ZHANG Xiaochao, WANG Kai, LI Rui, FAN Caimei. First-principle Calculations on Electronic Structures and Optical Properties of α, β, γ, δ, ε, η-Bi2
Species | Crystal system | Space group | Unit cell parameter | V0/nm3 |
---|---|---|---|---|
α-Bi2O3 | Monoclinic | P21/c | a=0.58496(3) nm, b=0.81648(4) nm, c=0.75101(4) nm, | 0.330235 |
α=γ=90°, β=112.977(3)° | ||||
β-Bi2O3 | Tetragonal | P | a=b=0.5738(3) nm, c=0.5731(8) nm, α=β=γ=90° | 0.343153 |
γ-Bi2O3 | Cubic | I23 | a=b=c=1.025 nm, α=γ=β=90o | 0.343153 |
δ-Bi2O3 | Cubic | Fm | a=b=c=0.56595(4) nm, α=β=γ=90° | 0.181277 |
ε-Bi2O3 | Orthorhombic | Pbnb | a=0.49555(1) nm, b=0.55854(2) nm, c=1.27299(3) nm, | 0.352347 |
α=β=γ=90° | ||||
η-Bi2O3 | Hexagonal | P | a=b=0.3878(1) nm, c=0.6303(1) nm, α=β=90°, γ=120° | 0.082096 |
Table 1 Crystal lattice parameters of α, β, γ, δ, ε, η-Bi2 O3[5-7,9]
Species | Crystal system | Space group | Unit cell parameter | V0/nm3 |
---|---|---|---|---|
α-Bi2O3 | Monoclinic | P21/c | a=0.58496(3) nm, b=0.81648(4) nm, c=0.75101(4) nm, | 0.330235 |
α=γ=90°, β=112.977(3)° | ||||
β-Bi2O3 | Tetragonal | P | a=b=0.5738(3) nm, c=0.5731(8) nm, α=β=γ=90° | 0.343153 |
γ-Bi2O3 | Cubic | I23 | a=b=c=1.025 nm, α=γ=β=90o | 0.343153 |
δ-Bi2O3 | Cubic | Fm | a=b=c=0.56595(4) nm, α=β=γ=90° | 0.181277 |
ε-Bi2O3 | Orthorhombic | Pbnb | a=0.49555(1) nm, b=0.55854(2) nm, c=1.27299(3) nm, | 0.352347 |
α=β=γ=90° | ||||
η-Bi2O3 | Hexagonal | P | a=b=0.3878(1) nm, c=0.6303(1) nm, α=β=90°, γ=120° | 0.082096 |
Species | Function | a/nm | b/nm | c/nm | α/(°) | β/(°) | γ/(°) | ETotal/eV |
---|---|---|---|---|---|---|---|---|
α-Bi2O3 | Experimental data | 0.58496 | 0.81648 | 0.75101 | 90 | 112.98 | 90 | |
GGA(PBE) | 0.58688 | 0.81297 | 0.74127 | 90 | 112.13 | 90 | -6452.1483 | |
GGA(RPBE) | 0.58964 | 0.82923 | 0.74865 | 90 | 112.35 | 90 | -6457.8904 | |
GGA(PW91) | 0.58699 | 0.81178 | 0.74147 | 90 | 112.24 | 90 | -6458.9497 | |
GGA(WC) | 0.58410 | 0.79654 | 0.73246 | 90 | 111.90 | 90 | -6442.5043 | |
LDA(CA-PZ) | 0.56575 | 0.77129 | 0.71422 | 90 | 112.57 | 90 | -6474.4689 | |
β-Bi2O3 | Experimental data | 0.7738 | 0.7738 | 0.5731 | 90 | 90 | 90 | |
GGA(PBE) | 0.79805 | 0.79805 | 0.56081 | 90 | 90 | 90 | -6451.4282 | |
GGA(RPBE) | 0.81264 | 0.81264 | 0.57354 | 90 | 90 | 90 | -6457.4546 | |
GGA(PW91) | 0.79418 | 0.79418 | 0.56212 | 90 | 90 | 90 | -6458.2178 | |
GGA(WC) | 0.76856 | 0.76856 | 0.54938 | 90 | 90 | 90 | -6441.6260 | |
LDA(CA-PZ) | 0.7471 | 0.7471 | 0.52843 | 90 | 90 | 90 | -6474.0463 | |
γ-Bi2O3 | Experimental data | 1.025 | 1.025 | 1.025 | 90 | 90 | 90 | |
GGA(PBE) | 1.02482 | 1.02482 | 1.02482 | 90 | 90 | 90 | -17905.0688 | |
GGA(RPBE) | 1.04211 | 1.04211 | 1.04211 | 90 | 90 | 90 | -17921.4047 | |
GGA(PW91) | 1.02284 | 1.02284 | 1.02284 | 90 | 90 | 90 | -17923.5416 | |
GGA(WC) | 1.00512 | 1.00512 | 1.00512 | 90 | 90 | 90 | -17878.6071 | |
LDA(CA-PZ) | 0.9768 | 0.9768 | 0.9768 | 90 | 90 | 90 | -17976.4001 | |
δ-Bi2O3 | Experimental data | 0.56595 | 0.56595 | 0.56595 | 90 | 90 | 90 | |
GGA(PBE) | 0.61886 | 0.61886 | 0.61886 | 90 | 90 | 90 | -14461.6655 | |
GGA(RPBE) | 0.61992 | 0.61992 | 0.61992 | 90 | 90 | 90 | -14472.1577 | |
GGA(PW91) | 0.61873 | 0.61873 | 0.61873 | 90 | 90 | 90 | -14477.5683 | |
GGA(WC) | 0.61716 | 0.61716 | 0.61716 | 90 | 90 | 90 | -14441.4486 | |
LDA(CA-PZ) | 0.61703 | 0.61703 | 0.61703 | 90 | 90 | 90 | -14469.0378 | |
ε-Bi2O3 | Experimental data | 0.49555 | 0.55854 | 1.27299 | 90 | 90 | 90 | |
GGA(PBE) | 0.52672 | 0.58311 | 1.32275 | 90 | 90 | 90 | -6442.5117 | |
GGA(RPBE) | 0.52768 | 0.5792 | 1.31738 | 90 | 90 | 90 | -6454.1838 | |
GGA(PW91) | 0.52626 | 0.59106 | 1.29263 | 90 | 90 | 90 | -6449.5727 | |
GGA(WC) | 0.50199 | 0.58217 | 1.30291 | 90 | 90 | 90 | -6430.6840 | |
LDA(CA-PZ) | 0.52219 | 0.5814 | 1.28529 | 90 | 90 | 90 | -6463.4572 | |
η-Bi2O3 | Experimental data | 0.38781 | 0.38781 | 0.63031 | 90 | 90 | 120 | |
GGA(PBE) | 0.38434 | 0.38434 | 0.59898 | 90 | 90 | 120 | -1612.6690 | |
GGA(RPBE) | 0.38559 | 0.38559 | 0.60292 | 90 | 90 | 120 | -1613.9926 | |
GGA(PW91) | 0.38414 | 0.38414 | 0.5994 | 90 | 90 | 120 | -1614.3683 | |
GGA(WC) | 0.38261 | 0.38261 | 0.59165 | 90 | 90 | 120 | -1610.3816 | |
LDA(CA-PZ) | 0.37171 | 0.37171 | 0.56963 | 90 | 90 | 120 | -1618.1124 |
Table 2 Comparison for the lattice parameters of α, β, γ, δ, ε and η-Bi2O3
Species | Function | a/nm | b/nm | c/nm | α/(°) | β/(°) | γ/(°) | ETotal/eV |
---|---|---|---|---|---|---|---|---|
α-Bi2O3 | Experimental data | 0.58496 | 0.81648 | 0.75101 | 90 | 112.98 | 90 | |
GGA(PBE) | 0.58688 | 0.81297 | 0.74127 | 90 | 112.13 | 90 | -6452.1483 | |
GGA(RPBE) | 0.58964 | 0.82923 | 0.74865 | 90 | 112.35 | 90 | -6457.8904 | |
GGA(PW91) | 0.58699 | 0.81178 | 0.74147 | 90 | 112.24 | 90 | -6458.9497 | |
GGA(WC) | 0.58410 | 0.79654 | 0.73246 | 90 | 111.90 | 90 | -6442.5043 | |
LDA(CA-PZ) | 0.56575 | 0.77129 | 0.71422 | 90 | 112.57 | 90 | -6474.4689 | |
β-Bi2O3 | Experimental data | 0.7738 | 0.7738 | 0.5731 | 90 | 90 | 90 | |
GGA(PBE) | 0.79805 | 0.79805 | 0.56081 | 90 | 90 | 90 | -6451.4282 | |
GGA(RPBE) | 0.81264 | 0.81264 | 0.57354 | 90 | 90 | 90 | -6457.4546 | |
GGA(PW91) | 0.79418 | 0.79418 | 0.56212 | 90 | 90 | 90 | -6458.2178 | |
GGA(WC) | 0.76856 | 0.76856 | 0.54938 | 90 | 90 | 90 | -6441.6260 | |
LDA(CA-PZ) | 0.7471 | 0.7471 | 0.52843 | 90 | 90 | 90 | -6474.0463 | |
γ-Bi2O3 | Experimental data | 1.025 | 1.025 | 1.025 | 90 | 90 | 90 | |
GGA(PBE) | 1.02482 | 1.02482 | 1.02482 | 90 | 90 | 90 | -17905.0688 | |
GGA(RPBE) | 1.04211 | 1.04211 | 1.04211 | 90 | 90 | 90 | -17921.4047 | |
GGA(PW91) | 1.02284 | 1.02284 | 1.02284 | 90 | 90 | 90 | -17923.5416 | |
GGA(WC) | 1.00512 | 1.00512 | 1.00512 | 90 | 90 | 90 | -17878.6071 | |
LDA(CA-PZ) | 0.9768 | 0.9768 | 0.9768 | 90 | 90 | 90 | -17976.4001 | |
δ-Bi2O3 | Experimental data | 0.56595 | 0.56595 | 0.56595 | 90 | 90 | 90 | |
GGA(PBE) | 0.61886 | 0.61886 | 0.61886 | 90 | 90 | 90 | -14461.6655 | |
GGA(RPBE) | 0.61992 | 0.61992 | 0.61992 | 90 | 90 | 90 | -14472.1577 | |
GGA(PW91) | 0.61873 | 0.61873 | 0.61873 | 90 | 90 | 90 | -14477.5683 | |
GGA(WC) | 0.61716 | 0.61716 | 0.61716 | 90 | 90 | 90 | -14441.4486 | |
LDA(CA-PZ) | 0.61703 | 0.61703 | 0.61703 | 90 | 90 | 90 | -14469.0378 | |
ε-Bi2O3 | Experimental data | 0.49555 | 0.55854 | 1.27299 | 90 | 90 | 90 | |
GGA(PBE) | 0.52672 | 0.58311 | 1.32275 | 90 | 90 | 90 | -6442.5117 | |
GGA(RPBE) | 0.52768 | 0.5792 | 1.31738 | 90 | 90 | 90 | -6454.1838 | |
GGA(PW91) | 0.52626 | 0.59106 | 1.29263 | 90 | 90 | 90 | -6449.5727 | |
GGA(WC) | 0.50199 | 0.58217 | 1.30291 | 90 | 90 | 90 | -6430.6840 | |
LDA(CA-PZ) | 0.52219 | 0.5814 | 1.28529 | 90 | 90 | 90 | -6463.4572 | |
η-Bi2O3 | Experimental data | 0.38781 | 0.38781 | 0.63031 | 90 | 90 | 120 | |
GGA(PBE) | 0.38434 | 0.38434 | 0.59898 | 90 | 90 | 120 | -1612.6690 | |
GGA(RPBE) | 0.38559 | 0.38559 | 0.60292 | 90 | 90 | 120 | -1613.9926 | |
GGA(PW91) | 0.38414 | 0.38414 | 0.5994 | 90 | 90 | 120 | -1614.3683 | |
GGA(WC) | 0.38261 | 0.38261 | 0.59165 | 90 | 90 | 120 | -1610.3816 | |
LDA(CA-PZ) | 0.37171 | 0.37171 | 0.56963 | 90 | 90 | 120 | -1618.1124 |
Fig.9 Calculated absorption spectra(A1—F1) and conductivity(A2—F2) of α-Bi2O3(A), β-Bi2O3(B),γ-Bi2O3(C), δ-Bi2O3(D), ε-Bi2O3(E), η-Bi2O3(F) along respective direction of polarization
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