Perovskite-type oxides are a class of compounds with the general formula ABO 3. They are
a very important family of materials and exhibit properties suitable for numerous …

The semi-local Becke-Johnson (BJ) exchange-correlation potential and its modified form
proposed by Tran and Blaha (TB-mBJ) have attracted a lot of interest recently because of the …

In this review, the mechanism and contributions of the tolerance factor and hybridization
reactions on inducing ferroelectric displacements are discussed in ferroelectric oxides with …

In this research, sodium tantalate (NaTaO3) photocatalyst was doped with Sr2+ cations via
solid-state or hydrothermal reactions. NaTaO3–SrSr1/3Ta2/3O3 solid solutions that had …

Atomistic simulations reveal that the chemical reactivity of ceria nanorods is increased when
tensioned and reduced when compressed promising strain-tunable reactivity; the reactivity …

The relative stability of TiO2 in the rutile and anatase structure is wrongly described by
density functional theory in various local, semilocal, or even hybrid functional …

In this theoretical study, a systematic investigation has been carried out to explore the effect
of several anionic dopants (individually as well as in combination) on the electronic structure …

In this study, we synthesized a novel perovskite nanomaterial consisting of AgBiO3
nanoparticles (NPs) via an ion-exchange method for remediation of polluted environments …

Early transition metal oxides, nitrides, and oxynitrides have attracted a great deal of interest
because of their potential applications in photovoltaics and photocatalysis. In this work, a …

The ab initio calculation of quasiparticle (QP) energies is a technically and computationally
challenging problem. In condensed matter physics, the most widely used approach to …