This review covers important advances in recent years in the physics of thin-film ferroelectric
oxides, the strongest emphasis being on those aspects particular to ferroelectrics in thin-film …

Piezoelectric materials convert mechanical energy into electric energy, and vice versa. They
have been applied in many critical fields, such as motor vehicles, medical devices, the …

Halide perovskite semiconductors and solar cells respond to electric fields in a way that
varies across time and length scales. We discuss the microscopic processes that give rise to …

Metal halide perovskites (MHPs) have rapidly emerged as leading contenders in
photovoltaic technology and other optoelectronic applications owing to their outstanding …

The electronic-energy band structure, site, and angular-momentum decomposed density of
states (DOS) and charge-density contours of perovskite BaTiO 3 in the paraelectric phase …

Understanding the ferroelectrocity in magnetic ferroelectric oxides is of both fundamental
and technological importance. Here, we identify the nature of the ferroelectric phase …

We carry out a completely first-principles study of the ferroelectric phase transitions in BaTiO
3. Our approach takes advantage of two features of these transitions: the structural changes …

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 …

We develop a first-principles scheme to study ferroelectric phase transitions for perovskite
compounds. We obtain an effective Hamiltonian which is fully specified by first-principles …

We have used a first-principles ultra-soft-pseudopotential method in conjunction with an
efficient preconditioned conjugate-gradient scheme to investigate the properties of a series …