In this paper, we investigate the electronic, magnetic, and optical properties of scandium
based ternary oxides perovskite YScO 3 (Y= Ni, Pd, Pt). We employ the Tran and Blaha …

Group-IV monochalcogenides are a family of two-dimensional puckered materials with an
orthorhombic structure that is comprised of polar layers. In this article, we use first principles …

It has been known for more than six decades that ferroelectricity can affect a material's
surface physics and chemistry thereby potentially enhancing its catalytic properties …

A large number of oxides has been investigated in the last twenty years as possible new
materials for various applications ranging from opto-electronics to heterogeneous catalysis …

We have studied the barium titanate (BaTiO 3) by using the CASTEP which based on
density functional theory (DFT) under the correlation function of GGA and PBE. Material …

Coupled nanogenerators integrate multiple mechanisms of power generation into a single
structure by using multifunctional materials to enable efficient energy harvesting. Flexible …

We use a combination of conventional density functional theory (DFT) and post-DFT
methods, which include the local density approximation plus Hubbard U (LDA+ U), PBE0 …

The ferroelectric to paraelectric phase transition in LiTaO 3 and in pure as well as Mg-doped
LiNbO 3 is investigated theoretically by atomistic calculations in the framework of the density …

The calculations based on linear combination of atomic orbitals basis functions as
implemented in CRYSTAL09 computer code have been performed for cubic, tetragonal …

First principle calculation was performed to investigate material properties such as structural,
electronic, mechanical and thermoelectric of ATiO 3 (Be, Mg, Ca, Sr or Ba) a perovskite …