Related papers: Machine Learning the order-disorder Jahn-Teller tr…
Disorder, though naturally present in experimental samples and strongly influencing a wide range of material phenomena, remains underexplored in first-principles studies due to the computational cost of sampling the large supercell and…
We investigate the effect of the experimentally observed Jahn-Teller distortion of the oxygen octahedra in LaTiO3 on the magnetic exchange. We present a localized model for the effective hopping between nearest-neighbor Ti ions and the…
Epitaxial thin films of stoichiometric ${\rm LaMnO_3}$ were grown on ${\rm SrTiO_3(110)}$ substrates using the pulsed laser deposition technique. From the high resolution x-ray diffraction measurements, the lattice parameters were…
We present a systematic study of the structure and lattice dynamics at room temperature, and the phonon behavior at low temperatures in orthorhombic Gd$_{1-x}$Y$_{x}$MnO$_{3}$ manganites, with 0 $\leq$ x $\leq$ 0.4, using powder x-ray…
We present Raman scattering studies of the structural and magnetic phases that accompany temperature- and field-dependent melting of charge- and orbital-order (COO) in La0.5Ca0.5MnO3 and La0.25Pr0.375Ca0.375MnO3. Our results show that…
Using the multiband $d-p$ model and unrestricted Hartree-Fock approximation we investigate the electronic structure and spin-orbital order in three-dimensional MnO$_3$ lattice such as realized in LaMnO$_3$. The orbital order is induced and…
Using elastic and inelastic neutron scattering, we investigated the evolution of the local atomic structure and lattice dynamics of La(1-x)Sr(x)CoO3 (x=0-0.5) as it crosses over with x from an insulator to a ferromagnetic metal (FMM). Our…
Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…
The crystal structure and the magnetism of BaMn$_2$O$_3$ have been studied by thermodynamic and by diffraction techniques using large single crystals and powders. BaMn$_2$O$_3$ is a realization of a $S = 5/2$ spin ladder as the magnetic…
A systematic study using neutron diffraction and magnetic susceptibility are reported on Mn substituted ferrimagnetic inverse spinel Ti$_{1-x}$Mn$_{x}$Co$_2$O$_4$ in the temperature interval 1.6 K $\leq$ $T$ $\leq$ 300 K. Our neutron…
The standard way to find the orbital occupation of Jahn-Teller (JT) ions is to use structural data, with the assumption of a one-to-one correspondence between the orbital occupation and the associated JT distortion, e.g. in O6 octahedron.…
We propose a mechanism for A-type antiferromagnetism in orthorombic LaMnO_3, compatible with the large Jahn-Teller splitting inferred from structural data. Orbital ordering resulting from Jahn-Teller distortions effectively leads to A-type…
Motivated by recent experiments, we present a comprehensive theoretical study of the geometrically frustrated strongly correlated magnetic insulator Mn$_3$O$_4$ spinel oxide based on a microscopic Hamiltonian involving lattice, spin and…
CsCuCl$_3$, chiral and Jahn-Teller distorted at room temperature, takes a more symmetric structure above 423K. Describing this 'simpler' high temperature structure is far from simple and has been the subject of many, sometimes…
The effect of Jahn-Teller phonons on the magnetic and orbital structure of LaMnO$_3$ is investigated using a combination of relaxation and Monte Carlo techniques on three-dimensional clusters of MnO$_6$ octahedra. In the physically relevant…
Using X-ray absorption spectroscopy (XAS), we studied the local structure in LaMnO3 under applied pressure across and well above the insulator to metal (IM) transition. A hysteretic behavior points to the coexistence of two phases within a…
With the development of electronic structure theory, a new class of materials - quantum ones has been recognized by the community. Traditionally, it has been believed that the properties of such compounds cannot be described within the…
A C$_3$-symmetric crystal-field potential in the Fe(II)Fe(III) bimetallic oxalates splits the L=2 Fe(II) multiplet into two doublets and a singlet. In compounds that exhibit magnetic compensation, one of the doublets was predicted to lie…
We have studied the interplay between orbital ordering, Jahn-Teller and GdFeO3-type lattice distortions in perovskite-type transition-metal oxides using model Hartree-Fock calculations. It has been found that the covalency between A-site…
Disorder induced by chemical inhomogeneity and Jahn-Teller (JT) distortions is often observed in mixed valence perovskite manganites. The main reasons for the evolution of this disorder are connected with the cationic size differences and…