Compound | a [Å] | K [GPa] | E0 | ||||
---|---|---|---|---|---|---|---|
GGA | Exp. | Other method | GGA | Exp. | Other method | ||
CsI | 7.69 | 7.52 | 5.459 | 8.72 | 7 .30 | −29815.72 | |
CsF0:25I0:75 | 7.43 | 13.91 | −105225.63 | ||||
CsF0:50I0:50 | 7.18 | 11.20 | −91188.56 | ||||
CsF0:75I0:25 | 6.76 | 14.73 | −77151.54 | ||||
CsF | 5.99 | 6.025 | 6.12 | 35.5 | −15778.67 | ||
Cs Cl0:25I0:75 | 7.44 | 21.15 | −105948.774 | ||||
Cs Cl0:50I0:50 | 7.29 | 13.77 | −92634.72 | ||||
Cs Cl0:75I0:25 | 7.08 | 15.35 | −79320.675 | ||||
Cs Cl | 6.91 | 20.66 | −16501.672 | ||||
Cs Br0:25I0:75 | 7.46 | 20.25 | −110238.56 | ||||
Cs Br0:50I0:50 | 7.36 | 21.23 | −101214.29 | ||||
Cs Br0:75I0:25 | 7.27 | 11.72 | −92190.02 | ||||
CsBr | 7.25 | 7.23 | 9.83 | 10.45 | −20791.45 |
B1 | GGA | EV-GGA | Experimental |
---|---|---|---|
Eg [eV] | Eg [eV] | Eg [eV] | |
CsI | 3.7026 | 3.678 | |
CsF0.25I0.75 | 3.6043 | 4.3164 | |
CsF0.50I0.50 | 3.9481 | 4.4391 | |
CsF0.75I0.25 | 4.3163 | 4.7583 | |
CsF | 5.3966 | 6.3786 | 9.8 |
CsCl0.25I0.75 | 4.1690 | 4.9792 | |
CsCl0.50I0.50 | 4.3163 | 5.0529 | |
CsCl0.75I0.25 | 4.3900 | 5.151 | |
CsCl | 4.8319 | 5.814 | |
CsBr0.25I0.75 | 4.0954 | 4.9792 | |
CsBr0.50I0.50 | 4.1199 | 5.0283 | |
CsBr0.75I0.25 | 4.2181 | 4.9547 | |
CsBr | 4.0463 | 5.1265 |
Compound | C11 | C12 | C44 | K | G | E | A | K/G | C12–C44 | |
---|---|---|---|---|---|---|---|---|---|---|
CsF(B1) | 49.43 | 10.91 | 23.75 | 23.752 | 21.84 | 50.149 | 0.15 | 1.23 | 1.09 | −12.8 |
CsCl | 27.34 | 7.36 | 8.967 | 14.021 | 9.36 | 22.977 | 0.23 | 0.89 | 1.50 | −1.60 |
CsBr(B1) | 27.05 | 1.959 | 4.098 | 10.321 | 1.23 | 3.547 | 0.44 | 0.33 | 8.40 | −2.14 |
CsI | 29.19 | −1.94 | 4.887 | 8.438 | 7.95 | 18.142 | 0.14 | 0.31 | 1.06 | −6.82 |
CsF(B2) | 55.53 | 17.47 | 8.197 | 30.158 | 11.57 | 30.780 | 0.33 | 0.43 | 2.61 | 9.27 |
CsCl) | 42.33 42.6 | −0.02 1.3 | 3.952 10.9 | 14.099 | 8.35 | 20.920 | 0.25 | 0.19 | 1.69 | −3.97 |
CsBr | 28.32 30.97 | 7.36 9.03 | 12.95 7.5 | 14.348 | 11.90 | 27.965 | 0.18 | 1.24 | 1.21 | −5.59 |
CsI | 33.98 24.34 | −1.21 6.36 | 6.89 6.32 | 10.523 | 10.14 | 23.030 | 0.14 | 0.39 | 1.04 | −8.10 |
Compound | a [Å] | K [GPa] | E0 | ||||
---|---|---|---|---|---|---|---|
GGA | Exp. | Other method | GGA | Exp. | Other method | ||
CsI | 4.51 | 4.57 | 4.64 | 10.19 | 11.9 | 12.21 | −29815.72 |
CsF0.25I0.75 | 4.37 | 14.19 | −105225.61 | ||||
CsF0.50 I0.50 | 4.21 | 12.33 | −45594.27 | ||||
CsF0.75 I0.25 | 3.98 | 20.48 | −77151.50 | ||||
CsF | 3.59 | 3 | 2.99 | 35.57 | 59.17 | −15778.65 | |
Cs Cl0.25I0.75 | 4.39 | 20.52 | −105948.78 | ||||
Cs Cl0.50I0.50 | 4.30 | 16.97 | −46317.36 | ||||
Cs Cl0.75I0.25 | 4.18 | 15.66 | −79320.67 | ||||
Cs Cl | 4.08 | 4.091 | 4.11 | 17.95 | 22.9 | 12.58 | −16501.67 |
Cs Br0.25I0.75 | 4.41 | 20.03 | −110238.57 | ||||
Cs Br0.50I0.50 | 4.39 | 17.59 | −50607.144 | ||||
Cs Br0.75I0.25 | 4.29 | 15.43 | −92190.02 | ||||
CsBr | 4.26 | 4.23 | 4.27 | 15.45 | 15.6 | 16.5 | −20791.45 |
B2 | GGA | EV-GGA | Experimental | Other calculations |
---|---|---|---|---|
Eg [eV] | Eg [eV] | Eg [eV] | Eg [eV] | |
CsI | 3.8744 | 5.0283 | 6.2 | 3.91 |
CsF0.25I0.75 | 3.7762 | 4.611 | ||
CsF0.50I0.50 | 4.1445 | 4.8319 | ||
CsF0.75I0.25 | 4.3163 | 5.0529 | ||
CsF | 5.9858 | 7.361 | ||
CsCl0.25I0.75 | 4.0463 | 4.7828 | ||
CsCl0.50I0.50 | 4.2918 | 4.9546 | ||
CsCl0.75I0.25 | 4.3654 | 5.0529 | ||
CsCl | 5.2493 | 5.2247 | 7.90 | 5.27 |
CsBr0.25I0.75 | 3.9972 | 4.8319 | ||
CsBr0.50I0.50 | 4.1199 | 5.0283 | ||
CsBr0.75I0.25 | 4.1199 | 5.0774 | ||
CsBr | 4.3900 | 5.8385 | 7.30 | 4.56 |