Role of A-site Ca and B-site Zr substitution in BaTiO3 lead-free compounds: Combined
experimental and first principles density functional theoretical studies | Journal of Applied …

We reported a systematic study of the effects of Y doping BaTiO3 at Ba and Ti sites. We
assessed the structural, electronic, and optical properties by employing first-principles …

An extensive assessment of the physicochemical factors that control the behavior of dopant-
related defects in BaTiO 3 has been performed using high-throughput first-principles …

The structural, electronic, and optical properties of pure and Ce-doped BaTiO3 were
investigated based on first-principle calculation. Here, we concentrate on understanding the …

In this work, we have investigated the effect of chromium (Cr) doping on the structural,
electronic and optical properties of the cubic phase of BaTiO 3 using first-principles …

Doping with 3d transition metals, particularly Mn, is thought to play an important role in
determining the reliability of dielectrics used in multi-layer ceramic capacitors (MLCCs) …

In order to better understand the doping process at A site and B site, we have researched
the X (Sr 2+, Zn 2+, Nd 3+, Ni 2+, Zr 4+, Hf 4+) doping of barium titanate (BaTiO 3) by using …

The influence of Hubbard U potential on crystal structure and electronic properties of the
cubic (Pm 3¯ m) and the two tetragonal (P4mm, P4/mmm) phases of BaTiO 3 (BTO) …

The physical and chemical properties of VM ″and Nb-M ″(M ″is 3d or 4d transition metal)
co-doped BaTiO3 were studied by first-principles calculation based on density functional …

Barium titanate (BaTiO 3) is a perovskite based oxides with many potential application in
electronic devices. From experimental report BaTiO 3 has wide energy band gap of about …