Related papers: Strain induced Jahn-Teller distortions in BaFeO3 :…

Tunnel transitions between various distorted states of impurity centers in crystals with the E$ \times $e Jahn-Teller effect are considered, taking into account changes in the dynamics of phonons caused by this effect. Both linear and…

We argue that the large Jahn-Teller (JT) distortions in YVO$_3$ and LaVO$_3$ should suppress the quantum orbital fluctuation. The unusual magnetic properties can be well explained based on LDA+$U$ calculations using experimental structures,…

Using density functional theory (DFT) within the local density approximation (LDA), we calculate the physical and electronic properties of PbTiO3 (PTO) and a series of hypothetical compounds PbTiO3-xSx x = 0.2, 0.25, 0.33, 0.5, 1, 2, and 3…

First principles density functional theory DFT+U calculations and experimental neutron diffraction structure analyses were used to determine the low-temperature crystallographic and magnetic structure of bixbyite Mn2O3. The energies of…

We carry out first-principles calculations for CaTiO$_3$/BaTiO$_3$ superlattices with epitaxial strain corresponding to growth on a SrTiO$_3$ substrate, and consider octahedral rotations as well as ferroelectric distortions. The…

We introduce an effective model for $e_g$ electrons to describe three-dimensional perovskite (La$_{1-x}$Sr$_{x}$MnO$_3$ and La$_{1-x}$Ca$_{x}$MnO$_3$) manganites and study the magnetic and orbital order on $4\times 4\times 4$ cluster using…

Negative charge transfer $AB$O$_3$ oxides may undergo electronic metal--insulator transitions (MIT) concomitant with a dilation and contraction of nearly rigid octahedra. On both sides of the MIT are in-phase or out-of-phase (or both)…

The origin of the cooperative Jahn-Teller distortion and orbital-order in LaMnO3 is central to the physics of the manganites. The question is complicated by the simultaneous presence of tetragonal and GdFeO3-type distortions and the strong…

In this work we study the complex entanglement between spin interactions, electron correlation and Janh-Teller structural instabilities in the 5d$^1$ $J_{eff}=\frac{3}{2}$ spin-orbit coupled double perovskite $\rm Ba_2NaOsO_6$ using first…

We present first-principles density-functional calculations using the local density approximation to investigate the structural instability of cubic perovskite BaBiO_3. This material might exhibit charge disproportionation and some evidence…

We have performed detailed first-principles calculations to determine the eigenvectors of the zone-center modes of hexagonal BaTiO3 and shown that the experimentally relevant low-energy modes (including the non-polar instability) can be…

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…

We report the effect of epitaxial strain on the magnitude and retention of the ferroelectric field effect in high quality PbZr$_{0.3}$Ti$_{0.7}$O$_3$ (PZT)/3.8-4.3 nm Sm$_{0.5}$Nd$_{0.5}$NiO$_3$ (SNNO) heterostructures grown on (001)…

Transition-metal oxides with an ABO$_3$ perovskite structure exhibit strongly entangled structural and electronic degrees of freedom and thus, one expects to unveil exotic phases and properties by acting on the lattice through various…

We present a systematic first-principles study of the structural and vibrational properties of perovskite-structure EuTiO3. Our calculated phonon spectrum of the high-symmetry cubic structural prototype shows strong M- and R-point…

We report the first direct observation of the influence of high magnetic fields on the Jahn-Teller (JT) transition in TbVO4. Contrary to spectroscopic and magnetic methods, X-ray diffraction directly measures the JT distortion; the…

Manipulating oxygen vacancies in strongly correlated rare-earth nickelate perovskites (RNiO$_3$) enables the tuning of their elusive metal-insulator transition (MIT), providing a better handle for control over their electronic properties.…

The long-range spectral density correlations (spectral rigidities $\bar{\Delta}_3(\bar n)$ and related spectral compressibilities) of the $E\otimes (b_1+b_2)$ Jahn-Teller model are found strongly nonuniversal with respect to the Hamiltonian…

Local structure of the Fe-doped La$_{1-x}$Ca$_{x}$MnO$_{3}$ (x=0.00-1.00) compounds has been investigated by means of M\"{o}ssbauer spectroscopy. $^{57}$Fe M\"{o}ssbauer spectra provide a direct evidence of Jahn-Teller distortion in these…

Materials with strong electronic correlations host remarkable -- and technologically relevant -- phenomena such as magnetism, superconductivity and metal-insulator transitions. Harnessing and controlling these effects is a major challenge,…