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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…
Perovskite manganites are quantum materials exhibiting competing interactions inducing colossal magnetoresistance (CMR). The prevailing theory of CMR highlights the essential role of electron-phonon coupling (EPC), but mounting evidence…
Metal halide perovskites have shown great performance as solar energy materials, but their outstanding optoelectronic properties are paired with unusually strong anharmonic effects. It has been proposed that this intriguing combination of…
We present a state-of-the-art density functional theory (DFT) study which models crucial features of the partially disordered orbital order stacking in the prototypical layered transition metal dichalcogenide 1T-TaS2 . Our results not only…
Density functional theory methods are applied to investigate the properties of the new superconductor $\beta$-YbAlB$_4$ and its polymorph $\alpha$-YbAlB$_4$. We utilize the generalized gradient approximation + Hubbard U (GGA+U) approach…
We investigated the magnetic structure of the heavy fermion compound CePt$_2$In$_7$ below $T_N~=5.34(2)$ K using magnetic resonant X-ray diffraction at ambient pressure. The magnetic order is characterized by a commensurate propagation…
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…
We demonstrate that Berry phases may greatly affect the dynamics of spin-orbit coupled Bose-Einstein condensates. The effective model Hamiltonian under consideration is shown to be equivalent to the Exe Jahn-Teller model first introduced in…
Interplay of spin-orbit coupling and vibronic coupling on heavy $d^1$ site of cubic double perovskites is investigated by ab initio calculations. The stabilization energy of spin-orbital-lattice entangled states is found comparable to or…
Structure-property relationships in ordered materials have long been a core principle in materials design. However, the intentional introduction of disorder into materials provides structural flexibility and thus access to material…
X-ray Transient Absorption Spectroscopy (XTAS) and theoretical calculations are used to study CCl$_4^+$ prepared by 800 nm strong-field ionization. XTAS simultaneously probes atoms at the carbon K-edge (280-300 eV) and chlorine L-edge…
The quadruple perovskite CaMn$_7$O$_{12}$ is a topical multiferroic, in which the hierarchy of electronic correlations driving structural distortions, modulated magnetism, and orbital order is not well known and may vary with temperature.…
Colour coherence affects the radiation pattern of hard partons both in vacuum and in a dense coloured background formed in heavy ion collisions. In vacuum evolution it leads to the well-known phenomenon of angular ordering, and in heavy ion…
The shape of 3$d$-orbitals often governs the electronic and magnetic properties of correlated transition metal oxides. In the superconducting cuprates, the planar confinement of the $d_{x^2-y^2}$ orbital dictates the two-dimensional nature…
The local and intermediate structure of stoichiometric LaMnO$_3$ has been studied in the pseudocubic and rhombohedral phases at high temperatures (300 to 1150 K). Neutron powder diffraction data were collected and a combined Rietveld and…
In view of recent controversy regarding the orbital order in the frustrated spinel ZnV2O4, we analyze the orbital and magnetic groundstate of this system within an ab initio density functional theory approach. While LDA+U calculations in…
Although crystalline solids are characterized by their periodic structures, some are only periodic on average and deviate on a local scale. Distinct local orderings can exist with identical periodic structures making their differences…
A material's properties and functionalities are determined by its chemical constituents and the atomic arrangement in which they crystallize. For the recently discovered pigment YIn$_{1-x}$Mn$_x$O$_3$, for instance, it had been surmised…
The spin dimer system $\mathrm{Ba}_{3-x}\mathrm{Sr}_x\mathrm{Cr_2O_8}$ is a solid solution of the triplon Bose-Einstein condensation candidates $\mathrm{Ba_3Cr_2O_8}$ and $\mathrm{Sr_3Cr_2O_8}$. The magnetic intradimer interaction constant…
Jahn-Teller (JT) systems with strong and intermediate vibronic coupling are described in terms of local JT active vibrational modes. In JT crystals, the elastic interaction of these modes at different JT centers plays a crucial role, for…