相关论文: Localized 4f States and Dynamic Jahn-Teller Effect…
The effect of epitaxial strain on structural, magnetic and electronic properties of BaFeO 3 per- ovskite oxide are investigated from first principles calculations, using the Density Functional The- ory (DFT) plus the Hubbard approach…
Infinite-layer nickelates ($R$NiO$_2$) exhibit some distinct differences as compared to cuprate superconductors, leading to a debate concerning the role of rare-earth ions ($R$=La, Pr, Nd) in the low-energy many-body physics. Although…
Combining first-principles calculations with a technique for many-body problems, we investigate properties of the transition metal oxide ${\rm Sr_{2}VO_{4}}$ from the microscopic point of view. By using the local density approximation…
We study electronic properties as a function of the six types of local environments found in the octagonal tiling. The density of states has six characteristic forms, although the detailed structure differs from site to site since no two…
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…
We investigated the charge distribution in Pr_{1+x}Ba_{2-x}Cu_3O_{6+y}-crystals at liquid-He temperature by means of ^{63,65}Cu- and ^{141}Pr-NMR and NQR. The electric field gradients determined for the different oxygen coordinations of…
Valence transitions in strongly correlated electron systems are caused by orbital hybridization and Coulomb interactions between localized and delocalized electrons. The transition can be triggered by changes in the electronic structure and…
Dynamical Jahn-Teller (DJT) effect in a spin-orbital coupled system on a honeycomb lattice is examined, motivated from recently observed spin-liquid behavior in Ba$_3$CuSb$_2$O$_9$. An effective vibronic Hamiltonian, where the superexchange…
In LiNiO$_2$ Ni$^{3+}$ ion has $d^7$ configuration in cubic crystal field with one electron on double degenerate $e_g$ orbitals, and such ion is considered to be Jahn-Teller (JT) active. However despite the fact, that this compound is an…
We report magnetic and transport properties of a new quaternary borocarbide PrRh$_{2}$B$_{2}$C, based on magnetisation, resistivity and specific heat studies. This compound forms in LuNi$_{2}$B$_{2}$C-type tetragonal structure (space group…
Electronic states in metallic nanoclusters form energy shells and degree of their filling depends on the number of delocalized electrons. In the region close to half-filling the cluster geometry oscillates between the prolate and oblate…
We report the magnetic and magnetotransport properties with electronic band structure calculation of the Bi square net system PrAgBi$_2$. The magnetization and heat capacity data confirm the presence of a crystalline electric field (CEF)…
When strong spin-orbit coupling removes orbital degeneracy, it would at the same time appear to render the Jahn-Teller mechanism ineffective. We discuss such a situation, the t_2g manifold of iridates, and show that, while the Jahn-Teller…
The impurity paramagnetic ion, $Cu^{2+}$ substitutes $Al$ in the $SrLaAlO_4$ single crystal lattice, this results in a $CuO_6$ elongated octahedron, the resulting measured g-factors shows four-fold axes variation condition. The aggregate…
The order-disorder type phase transition caused by the vibronic interaction (collective Jahn-Teller effect) in a monoclinic CuInP$_2$S$_6$ crystal is analyzed. For this purpose, a trigonal protostructure model of CuInP$_2$S$_6$ is created,…
We present the results of broadband dielectric spectroscopy of GaMo$_4$S$_8$, a lacunar spinel system that recently was shown to exhibit non-canonical, orbitally-driven ferroelectricity. Our study reveals complex relaxation dynamics of this…
Elemental Pr metal crystallizes in the double hexagonal close packed (dhcp) structure and is unique among rare-earth elements in featuring a localized partially filled 4f shell without ordered magnetism. Experimental evidence attributes…
By performing time-of-flight neutron scattering measurements on a large amount of single crystals of Sr$_2$RuO$_4$, we studied detailed structure of the imaginary part of the dynamic spin susceptibility over a wide range of phase space. In…
We report on THz time-domain spectroscopy on multiferroic GeV4S8, which undergoes orbital ordering at a Jahn-Teller transition at 30.5 K and exhibits antiferromagnetic order below 14.6 K. The THz experiments are complemented by dielectric…
Vibronic coupling parameters for C$_{60}^{+}$ were derived via DFT calculations with hybrid B3LYP and CAM-B3LYP functional, based on which the static Jahn-Teller effect were analyzed. The global minima of adiabatic potential energy surface…