Simple Bi-based compounds, BiMO3, are quite interesting materials. They offer large
variations in crystal symmetries, polarity, and properties. Their chemical simplicity makes …

The complex metal oxide SrCo0. 5Ru0. 5O3-δ possesses a slightly distorted perovskite
crystal structure. Its insulating nature infers a well-defined charge distribution, and the six …

First-principles calculations are presented for the epitaxial-strain dependence of the ground-
state phase stability of perovskite SrCoO 3. Through the combination of the large spin …

BiNiO 3 is a perovskite material with potential applications in various fields. In this paper, the
crystal structure, electronic structure and elastic constants of monoclinic BiNiO 3 under …

Spin-phonon interactions are central to many interesting phenomena, ranging from
superconductivity to magnetoelectric effects. However, they are believed to have a …

To stabilise ferroelectric-tetragonal phase of BaTiO3, the double-do** of Bi and Mn up to
0.5 mol% was studied. Upon increasing the Bi content in BaTiO3: Mn: Bi, the tetragonal …

The physical properties of the high-pressure (HP) cubic phase of PbVO3 were investigated
on experimental and theoretical bases. Above 3 GPa, PbVO3 exhibits a structural transition …

We used density functional theory (DFT) to study the structural, elastic, electronic, and lattice
dynamical properties of tetragonal BiCoO 3 applying the “norm-conserving” …

Within density functional theory (DFT) with the generalized gradient approximation (GGA),
GGA plus on-site Coulomb repulsion method, and improved version of the modified Becke …

The ground state of double perovskite oxide La2CoMnO6 (LCMO) and how it is influenced
by external pressure and antisite disorder are investigated systematically by first‐principles …