ZnSe

Parameters

Zinc Blende (B3)

Gap (eV)

Г_15v-Г_1c

Г_15v-L_1c

Г_15v-X_1c

L_3v-L_1c

_{V. B. Width}

Our Calculations

LDA

1.192

2.6

2.8

3.46

13.6

GGA_wc

1.14

2.45

2.8

3.25

13.35

FP-LAPW

mBJ-LDA

2.787

3.75

3.8

4.5

13

mBJ-GGA_wc

2.779

3.75

3.9

4.5

13

Experimental Values

2.82^a

4.3^b

3.7^b

4.7^b

-

2.82^c

3.8^c

3.4^c

-

-

2.71^d

-

-

-

-

Other Values

LDA_(FP-APW)

1.31^e

2.36^e

2.34^e

3.63^e

13.46^e

FP-LAPW

1.72^f

2.73^f

2.8^f

-

-

GGA-pbe_(FP-LAPW)

1.19^g

-

-

-

-

mBJ-LDA_(FP-LAPW)

2.74^h

-

-

-

-

NLPM

2.76ⁱ

4.54ⁱ

3.96ⁱ

5.00ⁱ

-

LCGO

1.83^j

-

-

-

-

SE-TBM

2.82^k

4.54^k

3.92^k

4.73^k

-