Electron Momentum Density and Phase Transition in ZnS

Table 2

Calculated and experimental lattice parameter (𝑎), bulk modulus (𝐵₀), and its pressure derivatives (𝐵^′₀) for ZnS in B3 and B1 phases.

	Present	Experimental	Other calculations
B3
a (Å)	5.55	5.41 [34]	5.444 [20], 5.447 [20], 5.404 [19], 5.3998 [17], 5.58 [13], 5.39 [11]
𝐵0 (GPa)	70	76.9 [32], 89 [31], 75.0 [11]	73.21 [20], 71.61 [20], 71.22 [19], 80.97 [17], 92 [31], 75.9 [13], 82 [11]
𝐵^′0	2.8	4.9 [32], 4 [11, 31]	3.78 [20], 3.79 [20], 4.705 [19], 2.3 [31] 4.7 [13], 4.2 [11]
𝑃𝑡 (GPa)	13.7	16.0 [32], 15.0 [29, 30], 14.7 [11], 15.4 [11]	15.2 [20], 17.2 [20], 15.4 [19], 17.5 [19], 14.5 [18], 15.5 [17], 14.7 [14], 14.5 [14], 16.1 [13], 19.5 [11], 19.9 [35], 20–23 [36]
B1
𝑎 (Å)	5.13	5.06 [11]	5.1085 [20], 5.109 [20], 5.07 [19], 5.086 [17], 5.21 [13], 5.09 [11]
𝐵0 (GPa)	121.68	137.2 [24], 103.6 [11]	88.08 [20], 85.66 [20], 89.54 [19], 95.89 [17], 147 [31], 83.1 [13], 100.1 [11]
𝐵^′0	4.101	4 [11, 24]	4.18 [20], 4.17 [20], 4.58 [19], 2.4 [31] 10 [13], 4.05 [11]