Related papers: Prediction of a Stable Post-Post-Perovskite Struct…

We use first-principles methods to study oxygen-octahedra rotations in ABO3 perovskite oxides. We focus on the short-period, perfectly antiphase or in-phase, tilt patterns that characterize most compounds and control their physical (e.g.,…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

Ten new ternary fluorooxoborate structures were obtained from first-principles prediction. Coplanar aligned triangle structure units [BO2F]2- and [BOF2]- like [BO3]3- in borates were found from the computational simulation. We identified…

Density functional theory (DFT) based calculations have been conducted to draw a broad picture of pressure induced band structure evolution in various phases of organic and inorganic halide perovskite materials. Under a wide range of…

As a first step towards understanding the morphology of PdO crystals we performed a systematic full-potential density-functional theory study of all possible 1 x 1 terminations of the low-index surfaces of tetragonal PdO. Applying the…

Renewable energy sources are of great interest to combat global warming, yet promising sources like photovoltaic (PV) cells are not efficient and cheap enough to act as an alternative to traditional energy sources. Perovskite has high…

We demonstrate a novel approach to the structural and electronic property modification of perovskites, focusing on Pr$_2$CuO$_4$, an undoped parent compound of a class of electron-doped copper-oxide superconductors. Currents were passed…

A new series of cubic double perovskites Ba$_2R_{2/3}$TeO$_6$ ($R$ = Y, La, Pr, Nd, Sm-Lu) was synthesized via solid state reaction. The $R^{3+}$ and Te$^{6+}$ ions are ordered on alternating octahedral sites, with the rare earth sites 2/3…

Perovskites with the generic composition ABO$_3$ exhibit an enormous variety of quantum states such as magnetism, orbital order, ferroelectricity and superconductivity. Their flexible and comparatively simple structure allows for facile…

Synthesizing metastable phase often opens new functions in materials but is a challenging topic. Thin film techniques have advantages to form materials which do not exist in nature since nonequilibrium processes are frequently utilized. In…

The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…

The structure of ABO3 perovskites is dominated by two types of unstable modes, namely, the oxygen octahedral rotation (AFD) and ferroelectric (FE) mode. It is generally believed that such AFD and FE modes tend to compete and suppress each…

Several experiments conducted over decades have revealed that the perovskite-structured BaCeO3 goes through a series of temperature-induced structural phase transitions. However, it has been frequently observed that the number of phases and…

The crystal structure determines many of the physical properties of oxide perovskites (ABO$_3$) and only a tiny modification of the lattice structure causes major changes in the functional properties through the interplay among spin,…

Hexagonal perovskites are an attractive group of materials due to their various polymorph phases and rich structure-property relationships. BaRuO3 (BRO) is a prototypical hexagonal perovskite, in which the electromagnetic properties are…

We report investigations of the structural, magnetic, electrical transport and thermal properties of five compositions of the metallic perovskite GdRh$_3$C$_{1-x}$B$_x$ ($0.00 \le x \le 1.00$). Our results show that all the five…

Entropy is a critical, but often overlooked, factor in determining the relative stabilities of crystal phases. The importance of entropy is most pronounced in softer materials, where small changes in free energy can drive phase transitions,…

The phase diagram of oxygen is investigated for pressures from 50 to 130~GPa and temperatures up 1200 K using first principles theory. A metallic molecular structure with the $P6_3/mmc$ symmetry ($\eta^{'}$ phase) is determined to be…

First principles linear response calculations are used to investigate the lattice dynamics of what is thought to be the third most abundant phase in the lower mantle, CaSiO_3 perovskite. The commonly assumed cubic structure (Pm3m) is found…

Chalcogenide perovskites have emerged as promising lead free materials for photovoltaic and thermoelectric applications. Among them, BaZrS3 has attracted particular attention due to its thermal and chemical stability, favorable…