The modified Becke-Johnson exchange potential [F. Tran and P. Blaha, Phys. Rev. Lett. 102,
226401 (2009) PRLTAO 0031-9007 10.1103/PhysRevLett. 102.226401](TB-mBJ) is tested …

Valence electron-energy loss spectroscopy (VEELS) in a dedicated scanning transmission
electron microscope, vacuum ultraviolet spectroscopy and spectroscopic ellipsometry, and …

The results of detailed calculations for bulk properties and the electronic structure of the
cubic phase of SrTiO3 (STO), BaTiO3 (BTO), and PbTiO3 (PTO) perovskite crystals with …

An ab initio pseudopotential method based on density functional theory, generalized
gradient corrections to exchange and correlation, and projector-augmented waves is used to …

Usually, SrTiO3 monodoped with Cr cations at the Ti4+ site hardly shows visible light
photocatalytic activity. Revealing the origin of this issue is important for us to find an …

The effects of ferroic distortion and biaxial strain on the band gap and band edges of SrTiO 3
are calculated by using density functional theory and many-body perturbation theory …

This work reports the first-principles study, based on the density functional theory (DFT), by
using generalized gradient approximation (GGA) and ultra-soft pseudo-potential (USP), to …

In this work, a comparative analysis of the electronic structures and various optical
properties of perovskite BaTiO 3 and BaSnO 3 with self-defects was estimated via DFT …

We present first-principles VASP calculations of the structural, electronic, vibrational, and
optical properties of paraelectric SrTiO3 and KTaO3. The ab initio calculations are …

By using DFT simulations employing the GGA/PBE and LDA/CA-PZ approximations, the
effects of the Hubbard U correction on the crystal structure, electronic properties, and …