Table 1. The lattice constant, bulk modulus and its pressure derivative calculated from Birch for BiGaO3 perovskite.
Material
|
Approche
|
Reference
|
a (Å)
|
B0 (GPa)
|
B’
|
BiGaO3
|
GGA
LDA
|
This work
Experement
Other
|
3,8988*
3,8147*
3.899 [22]
|
172.74*
215.21*
206.87 [22]
|
4.40*
4.38*
|
* From birch
Table 2. The computed elastic moduli, bulk modulus calculated from elastic constants and its pressure derivative of BiGaO3 perovskite.
Material
|
Approche
|
Reference
|
C11
|
C12
|
C44
|
B0
|
B’
|
ΘD
|
BiGaO3
|
GGA
LDA
|
This work
Experement
Other
|
279.52
355.03
292.19
[22]
|
115.79
145.30
115.08
[22]
|
92.31
105.51
96.73
[22]
|
170.37
215.21
170.99
[22]
|
4.06**
4.01**
|
450.76
489.53
|
** From elastic constants
Table 3. bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio and anisotropy factor for BiGaO3.
Material
|
B
BV BR BH
|
G
GV GR GH
|
EH
|
σH
|
AU
|
BH/GH
|
BiGaO3
|
GGA
LDA
|
170.37
|
170.37
|
170.37
|
88.13
|
87.83
|
87.98
|
225.18
|
0.279
|
0.017
|
1.93
|
202.01
|
202.01
|
202.01
|
104.99
|
104.97
|
104.98
|
268.44
|
0.278
|
0.001
|
1.92
|
Table 4. The predicted maximum and minimum values of directional dependent Young's modulus, linear compressibility, shear modulus and Poisson's ratio for BiGaO3.
Parameters
|
Young's modulus
|
Linear compressibility
|
Shear modulus
|
Poisson's ratio
|
|
|
211.69
|
234.5
|
1.9565
|
1.9565
|
81.866
|
92.317
|
0.23708
|
0.31604
|
|
264.4
|
271.17
|
1.6501
|
1.6501
|
103.13
|
106.24
|
0.26816
|
0.28724
|
Table 5. The calculated elastic wave velocities along [100], [110], [111] and [001] directions using GGA and LDA for BiGaO3.
Material
|
Directions
|
[100]
GGA LDA
|
[110]
GGA LDA
|
[111]
GGA LDA
|
BiGaO3
|
VL (ms-1)
|
3621
|
3747
|
3932
|
4182
|
4031
|
4317
|
VT1 (ms-1)
|
2689
|
2758
|
3123
|
2883
|
2379
|
2303
|
VT2 (ms-1)
|
2689
|
2758
|
2689
|
2758
|
2379
|
2303
|
Table 6. The predicted constant pressure heat capacity, constant volume heat capacity and entropy using GGA for BiGaO3.
Temperature (K)
|
CP (J.mol-1K-1)
|
CV (J.mol-1K-1)
|
S (J.mol-1K-1)
|
0
|
0
|
0
|
0
|
100
|
52,67
|
52,55
|
24,72
|
200
|
98,15
|
97,32
|
78,02
|
300
|
112,95
|
111,34
|
120,66
|
400
|
119,33
|
116,99
|
154,05
|
500
|
122,77
|
119,73
|
181,03
|
600
|
124,95
|
121,26
|
203,64
|
700
|
126,50
|
122,19
|
223,04
|
800
|
127,69
|
122,79
|
240,03
|
900
|
128,66
|
123,21
|
255,13
|
1000
|
129,48
|
123,50
|
268,74
|
1100
|
130,18
|
123,72
|
281,11
|
1200
|
130,80
|
123,89
|
292,47
|
1300
|
131,36
|
124,01
|
302,96
|
1400
|
131,84
|
124,12
|
312,72
|
1500
|
132,28
|
124,20
|
321,83
|
1600
|
132,66
|
124,26
|
330,39
|
1700
|
133,01
|
124,32
|
338,44
|
1800
|
133,30
|
124,36
|
346,057
|