ZnSe

Parameters

Zinc Blende (B3)

Method

Lattice Constant a₀ (Å)

Modulus B (Gpa)

Pressure Derived B'

Our work

LDA

5.589

72.091

4.667

FP-LAPW

GGAwc

5.655

65.89

4.36

GGA pbe

5.75

58.338

4.079

GGApbe-sol

5.653

65.595

4.396

TB-LMTO^a

5.618^a

67.6^a

4.67^a

Other Calculations

FP-LMTO^b

5.666^b

67.32^c

-

NAO^c

5.666^c

62.45^c

4.05^c

FP-LAPW^d

5.578^d

71.84^d

4.599^d

5.54^e

72.44^e

4.02^e

5.62^f

71.82^f

4.88^f

Experimental

5.667^g

64.7^g

4.77^g

Values

5.667^h

69.3^h

-