InPS4 | AlPS4 | ||||||
---|---|---|---|---|---|---|---|
Bond | Population | Bond | lengths[ Å] | Bond | Population | Bond | lengths [ Å] |
This work | Exp. [ | This work | Exp. s[ | ||||
P–S | 0.56 | 2.045 | 2.53 | P–S | 0.55 | 2.056 | 2.1 |
In–S | 0.43 | 2.534 | 2.47 | Al–S | 0.47 | 2.266 | 2.1 |
In–P | – | 3.701 | 3.60 | Al–P | ..63.00 | 2.851 | 2.8 |
InPS4 | AlPS4 | ||
---|---|---|---|
This work | Exp. [ | This work | |
d14 | −1.16 | 8.7±1.5 | d14 −73.82 |
d15 | 0.71 | 0.3±1.0 | d25 −10.69 |
d31 | 6.73 | −7.3±1.0 | d36 −28.19 |
d36 | 12.58 | 21±1.5 |
InPS4 | AlPS4 | |||||||||
---|---|---|---|---|---|---|---|---|---|---|
Element | s | p | d | Total | DZ | Element | s | p | Total | DZ |
S | 1.89 | 4.52 | 0.00 | 6.41 | −0.41 | S | 1.89 | 4.59 | 6.48 | −0.48 |
P | 1.46 | 2.85 | 0.00 | 4.30 | +0:70 | P | 1.46 | 2.82 | 4.28 | +0:72 |
In | 0.96 | 1.11 | 9.99 | 12.06 | +0:94 | Al | 0.76 | 1.02 | 1.78 | +1:22 |
InPS4 | AIPS4 | |||||||||
Abinit | Castep | Castep | Exp. | Abinit | Castep | Castep | Exp. | |||
---|---|---|---|---|---|---|---|---|---|---|
(LDA) | (LDA) | (GGA) | [ | [ | (LDA) | (LDA) | (GGA) | [ | ||
a [ Å] | 5.521 | 5.554 | 5.802 | 5.623 | 5.60 | 5.554 | 5.585 | 5.700 | 5.61 | |
b [ Å] | 5.521 | 5.554 | 5.802 | 5.623 | 5.60 | 5.613 | 5.582 | 5.702 | 5.67 | |
c [ Å] | 8.895 | 8.789 | 9.193 | 9.058 | 9.02 | 8.960 | 8.899 | 11.567 | 9.05 | |
x | 0.3110 | 0.3114 | 0.3068 | 0.3057 | [ | 0.2159 | 0.2148 | 0.1988 | 0.200 | |
0.7736 | 0.7757 | 0.7778 | 0.740 | |||||||
y | 0.2496 | 0.2461 | 0.2289 | 0.2389 | [ | 0.2749 | 0.2768 | 0.2779 | 0.260 | |
0.7908 | 0.7907 | 0.8013 | 0.800 | |||||||
z | 0.1286 | 0.1294 | 0.1327 | 0.1302 | [ | 0.1206 | 0.1204 | 0.1000 | 0.125 | |
0.6248 | 0.6242 | 0.6003 | 0.630 |
InPS4 | AlPS4 | |||||
---|---|---|---|---|---|---|
This work | Exp. [ | |||||
Castep (GGA) | Abinit (LDA) | Castep (GGA) | Abinit (LDA) | |||
Low ω (≈1.7 eV) | ||||||
n(100)(ω) | 2.32 | 2.537 | 2.446 | n(100)(ω) | 2.07 | 2.135 |
n(001)(ω) | – | – | – | n(001)(ω) | 2.07 | 2.176 |
n(001)(ω) | 2.38 | 2.609 | 2.546 | n(001)(ω) | 1.95 | 2.114 |
InPS4 | AlPS4 | |||
---|---|---|---|---|
This work | Exp.[ | This work | ||
d14 | 31.54 | 28 | d14 −1.918 | |
d15 | 34.84 | 36 | r41 1.170 | |
r13 | −4.12 | r52 0.620 | ||
r41 | −4.38 | r63 0.260 | ||
r51 | −3.99 | |||
r63 | −4.13 |
InPS4 | AlPS4 | ||||||
---|---|---|---|---|---|---|---|
This work | Exp. | This work | |||||
Cij | Castep LDA | Abinit LDA | Literature [ | Literature [ | Cij | Castep LDA | Abinit LDA |
C11 | 44.15 | 44.03 | 43.80 | 43.68 | C11 | 72.11 | 67.84 |
C33 | 39.58 | 39.44 | 40.70 | 40.56 | C22 | 73.79 | 68.02 |
C44 | 23.41 | 21.97 | 22.80 | 22.80 | C33 | 14.06 | 11.82 |
C66 | 16.52 | 15.78 | 13.60 | 13.92 | C44 | 10.41 | 6.68 |
C12 | 8.98 | 10.31 | 8.90 | 9.02 | C55 | 8.76 | 4.48 |
C13 | 25.22 | 25.55 | 26.60 | 23.80 | C66 | 2.36 | −1.46 |
C16 | 0.89 | 0.87 | 0.30 | 0.80 | C12 | 0.54 | −0.30 |
C13 | 9.01 | 7.93 | |||||
C23 | 10.62 | 8.50 |