High Pressure Study of Structural and Electronic Properties of PbSe

Table 1

Calculated equilibrium lattice parameter (), bulk modulus (), pressure derivatives of bulk modulus (), and cohesive energy () for PbSe.

Parameters	Present calculations		Experimental results	Other calculations
	GGA	LDA
NaCl-type, B1 phase
(Å)	6.08	6.17	6.117 [29], 6.133 [9], 6.124 [56], 6.117 [57]	6.211 [10], 6.098 [23], 6.226 [12], 6.214 [12]
(GPa)	66.96	64.72	28.8 [8], 54.1 [56], 54.1 [58]	48.27 [10], 60.8 [23], 44.5 [12], 49.5 [12], 66.0 [42]
	4	3.7	4.1 [8]	4.35 [10], 4.56 [23], 3.64 [12], 3.8 [12]
(eV)	6.95	—	—	7.39 [44]
Orthorhombic Pnma phase (B27, FeB type)
(Å)	= 11.38	= 11.48,	= 11.61,	= 8.07,
	= 4.374	= 4.474,	= 4.00,	= 4.49,
	= 4.259	= 4.359	= 4.39 [29]	= 6.29 [10]
(GPa)	68.94	65.5	—	—
	4.9	4.9	—	—
CsCl-type, B2 phase
(Å)	3.709	3.74	3.379 [9]	—
(GPa)	70	64.72	—	62.0 [12]
	3.9	3.7	—	2.40 [12]