Table 1 Equilibrium lattice parameters of hcp Ti as determined by various exchange-correlation treatments in DFT and their comparison to the experimental values

LDA

2.852

4.523

1.586

Present calc.

PW’91

2.911

4.617

1.586

Present calc.

PBE

2.921

4.633

1.586

Present calc.

Expt.

2.951

4.684

1.587

Ref.⁵⁸

Expt.

2.957

4.685

1.585

Ref. ⁵⁹

Expt.

2.949

4.727

1.602

Ref. ⁶⁰

Expt.

2.9503 ± 0.004

4.6831 ± 0.004

1.5873

Ref. ⁶¹

Expt.

2.9512 ± 0.002

4.6826 ± 0.002

1.5867

Ref. ⁶¹

Expt.

2.9450

4.6845

1.5907

Ref. ⁶²

Expt.

2.9504

4.6834

1.5873

Ref. ⁶²

Expt.

2.951

4.80

1.5859

Ref. ⁶²

Expt.

2.9503 ± 0.006

4.6810 ± 0.002

1.5866

Ref. ⁶²

Expt.

2.950

4.681

1.5867

Ref. ⁶²