Properties

a, c, Å

c/a

Bulk modulus/GPa

Poisson Ratios

Ecoh/eV·unit⁻¹

−ΔH/eV·unit⁻¹

GGA^a

a = 3.036；c = 3.289

1.083

275.773

E = 0.24

23.600345

3.389

GGA^b [8]

a = 3.0292；c = 3.2196

1.063

-

-

20.9109

3.382

TB-LMTO [9]

a = 3.070；c = 3.262

1.063

-

-

53.8459

3.197

HF [10]

a = 3.027；c = 3.240

1.070

-

-

-

-

Experiment

a = 3.028；c = 3.228

1.060

500

0.09~0.28

-

3.401