Related papers: Ab Initio Linear Response Study of SrTiO3
Using density functional theory we investigate the lattice instability and electronic structure of recently discovered ferroelectric metal LiOsO$_3$. We show that the ferroelectric-like lattice instability is related to the Li-O distortion…
(BiFeO3)(1-x){\Lambda}/(LaFeO3)x{\Lambda} superlattices (SLs) with varying x have been grown by pulsed laser deposition on (111) oriented SrTiO3 substrates. In order to obtain good epitaxy and flat samples a conducting SrRuO3 buffer has…
Antiperovskites are a promising candidate structure for the exploration of new materials. We discovered an antiperovskite phosphide, LaPd$_{3}$P, following our recent synthesis of $A$Pd$_{3}$P ($A$ = Ca, Sr, Ba). While $A$Pd$_{3}$P and…
We report first principles density functional perturbation theory calculations and inelastic neutron scattering measurements of the phonon density of states, dispersion relations and electromechanical response of PbTiO3, BaTiO3 and SrTiO3.…
First-principles total-energy calculations are carried out for (001) surfaces of the cubic perovskite ATiO3 compounds PbTiO3, BaTiO3, and SrTiO3. Both AO-terminated and TiO2-terminated surfaces are considered, and fully-relaxed atomic…
We present a first-principles investigation of structural and elastic properties of experimentally observed phases of bulk SrRuO$_3$ - namely orthorhombic, tetragonal, and cubic - by applying density functional theory (DFT) approximations.…
The second and third order nonlinear susceptibilities of the ferroelectric oxides LiNbO$_3$, LiTaO$_3$, and KNbO$_3$ are calculated from first principles. Two distinct methodologies are compared, one approach is based on a perturbative…
The temperature dependence of the elastic properties of antiferroelectric PbHfO3 was investigated by Brillouin scattering. The two structural phase transitions of antiferroelectric-antiferroelectric-paraelectric phases were clearly…
The potential of lead-halide perovskites for realistic applications is currently hindered by their limited long-term stability under functional activation. While the role of lattice flexibility in the thermal response of perovskites has…
Based on the locality principle of insulating superlattices, we apply the method of Wu {\it et al} [Phys. Rev. Letter {\bf 101}, 087610 (2008)] to the piezoelectric strains of individual layers under fixed displacement field. For a…
By using first-principles methods based on density functional theory we revisited the zero-temperature phase diagram of stoichiometric SrCoO3, a ferromagnetic metallic perovskite that undergoes significant structural, electronic, and…
Perovskite oxides are known to exhibit many magnetic, electronic and structural phases as function of doping and temperature. These materials are theoretically frequently investigated by the DFT+U method, typically in their ground state…
Since conduction electrons of a metal screen effectively the local electric dipole moments, it was widely believed that the ferroelectric-like distortion cannot occur in metals. Recently, metallic LiOsO3, was discovered to be the first…
We have investigated the structural phase transitions of the transition metal oxide perovskites SrTiO$_{3}$, LaAlO$_{3}$ and LaTiO$_{3}$ using the screened hybrid density functional of Heyd, Scuseria and Ernzerhof (HSE06). We show that…
Perovskite oxides attract increasing attention due to their broad potential in many applications. Understanding their surfaces is challenging, though, because the ternary composition of the bulk allows for multiple stable surface…
The stannide family of materials A3T4Sn13 (A = La,Sr,Ca, T = Ir,Rh) is interesting due to the interplay between a tunable lattice instability and phonon-mediated superconductivity with Tc ~ 5-7 K. In Sr3Ir4Sn13 a structural transition…
We report direct experimental evidence of antiferroelectric to paraelectric phase transition under pressure in NaNbO3 using neutron diffraction at room temperature. The paraelectric phase is found to stabilize above 8 GPa and its crystal…
Phase evolution in (Ag1-xLix)NbO3 (ALN) solid solution was investigated by X-ray diffraction technique, dielectric and polarization measurements. It is shown that small substitution of Ag with Li gives rise to an orthorhombic-rhombohedral…
The semiconductor Sr2FeOsO6, depending on temperature, adopts two types of spin structures that differ in the spin sequence of ferrimagnetic iron - osmium layers along the tetragonal c-axis. Neutron powder diffraction experiments, 57Fe…
In contrast to the previous reports that the divalent perovskite SrCrO$_3$ was believed to be cubic structure and nonmagnetic metal, recent measurements suggest coexistence of majority tetragonally distorted weak antiferromagnetic phase and…