Table 2 Comparison of calculated bandgap values with previously reported studies.

From: A first principle investigation to explore the effect of Zr-site Ti doping on structural, electronic, optical, and mechanical properties of BaZrO3

Composition

Function

Bandgap

Nature

Remarks

Pure BaZrO3

GGA

3.119

Indirect

Cal17.

GGA

3.164

Indirect

Cal19.

FP-LAPW

3.23

Indirect

Cal20.

GGA

3.11

Indirect

This work

BaZr0.75Ti0.25O3

GGA

2.31

Indirect

This work

BaZr0.5Ti0.5O3

GGA

1.81

Indirect

This work

BaZr0.25Ti0.75O3

GGA

1.83

Indirect

This work

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