Related papers: Crystal structures of dodecaborides: complexity in…
We present and discuss results of a density functional theory (DFT) study of a perfect UO2 crystals and He atoms in octahedral interstitial positions. We have calculated basic bulk crystal properties and He incorporation energies into the…
We present a density functional theory (DFT) calculation in the generalized gradient approximation to study the possibility for the existence of Jahn-Teller (JT) or pseudo Jahn-Teller (PJT) type local distortions in the La-Ba-Cu-O…
The properties of a dilute electron gas, coupled to the lattice degrees of freedom, are studied and compared with the properties of an electron gas at half-filling, where spinless fermions with two orbitals per lattice site are considered.…
A novel form of Jahn-Teller (JT) effect in the cuprates can be reinterpreted as a conventional JT effect on a lattice with a larger unit cell. There is a triplet of instabilities, parametrized by a pseudospin, consisting of a form of the…
The properties of transition metal compounds are largely determined by nontrivial interplay of different degrees of freedom: charge, spin, lattice, but also orbital ones. Especially rich and interesting effects occur in systems with orbital…
Dynamical Jahn-Teller effect has escaped so far direct observation in metallic systems. It is particularly believed to be quenched also in correlated conductors with orbitally degenerate sites such as cubic fullerides. Here the Gutzwiller…
Disclination configurations of a nematic liquid crystal are studied within a self-consistent molecular field theory. The theory is based on a tensor order parameter, and can accommodate anisotropic elastic energies without the known…
Using the Jones matrix formalism, crystal optical properties of inhomogeneous material consisting of a pile of weakly birefringent plates are analysed in relation to the cell model adopted in polarization tomography of 3D dielectric tensor…
Structural distortions in cuprate materials offer a microscopic origin for anisotropies in electron transport in the basal plane. Using a real-space Hartree-Fock approach, we consider the ground states of the anisotropic Hubbard (t_x \ne…
Stacking mismatches in hexagonal boron nitride (h-BN) nanostructures affect their photonic, mechanical, and thermal properties. To access information about the stacked configuration of layered ensembles, highly sophisticated techniques like…
We propose and study theoretically a new mechanism of electron-impurity scattering in doped seminconductors with large dielectric constant. It is based upon the idea of \textit{vector} character of deformations caused in the crystalline…
High-pressure optical-absorption measurements performed in CuWO4 up to 20 GPa provide experimental evidence of the persistence of the Jahn-Teller (JT) distortion in the whole pressure range both in the low-pressure triclinic and in the…
The Jahn-Teller theorem constitutes one of the most popular and stringent concepts, applicable to all fields of chemistry. In open shell transition elements chemistry and physics, 3d4, 3d9, and 3d7(low-spin) configurations in octahedral…
Here we use a description of the electronic correlations contained in the Hubbard model on the square-lattice perturbed by very weak three-dimensional uniaxial anisotropy in terms of the residual interactions of charge $c$ fermions and…
We demonstrate how dipolar interactions can have pronounced effects on the structure of vortices in atomic spinor Bose-Einstein condensates and illustrate generic physical principles that apply across dipolar spinor systems. We then find…
Carbon, being one of the most versatile elements of the periodic table, forms solids and molecules with often unusual properties. Recently, a novel family of three-dimensional graphitic carbon structures, the so-called hyperhoneycomb…
The crystal and magnetic structure of LaTiO3 ~ has been studied by x-ray and neutron diffraction techniques using nearly stoichiometric samples. We find a strong structural anomaly near the antiferromagnetic ordering, T$_N$=146 K. In…
The crystal structure of boron is unique among chemical elements, highly complex, and imperfectly known. Experimentalists report the beta-rhombohedral (black) form is stable over all temperatures from absolute zero to melting. However,…
Analyzing the orbital structure and lattice distortions in the CE phase of half-doped manganites, we demonstrate that the usual approach directly relating the orbital occupation of Jahn-Teller ions to the displacements of neighboring…
The electron-phonon interaction in $C_{70}$ anions is studied by making use of a lattice relaxation approach. We find there exists a Jahn-Teller effect in $C_{70}^{3-}$ system, due to an extra electron being doped to the double degenerate…