Related papers: Substrate stabilization of Jahn-Teller distortion …
Jahn-Teller (JT) electron-phonon coupling effects in the colossal magnetoresistance perovskite compounds $La_{1-x}A_xMnO_3$ are investigated. Electron-electron correlations between two degenerate Mn $e_g$ orbitals are studied in the…
A unified theory is developed to explain various types of electronic collective behaviors in doped manganites R$_{1-x}$X$_x$MnO$_3$ (R = La, Pr,Nd etc. and X = Ca, Sr, Ba etc.). Starting from a realistic electronic model, we derive an…
Based on previously computed parameters for the electron-phonon couplings and the Coulomb exchange, we compute and classify the static Jahn-Teller distortions, i.e. the minima of the lowest adiabatic potential energy surface, of C60(n+),…
We study the ground state of two-dimensional classical electron solids under the influence of modulation-doped impurities by using a simulated annealing molecular dynamics method. By changing the setback distance as a parameter, we find…
In organic field effect transistors (FETs), charges move near the surface of an organic semiconductor, at the interface with a dielectric. In the past, the nature of the microscopic motion of charge carriers -that determines the device…
The rates of a hindered molecular rotation induced by tunneling electrons are evaluated using scattering theory within the sudden approximation. Our approach explains the excitation of copper phthalocyanine molecules (CuPc) on Cu(111) as…
We observe two consecutive transitions in La1-xCaxMnO3, x=0.19: ferromagnetic ordering at Tc = 177 K and Jahn-Teller orbital ordering at T_JT = 150 K. The presence of a ferromagnetic insulating state below T_JT shows that the metallic phase…
Magnetic and orbital structures in KCuF$_{3}$ are revisited by the cluster self-consistent field approach developed recently. We clearly showed that due to the inherent frustration, the ground state of the system with the superexchange and…
We use density functional plus $U$ methods to study the effects of a tensile or compressive substrate strain on the charge-ordered insulating phase of LuNiO$_3$. The numerical results are analyzed in terms of a Landau energy function, with…
The observation of quantum light emission from atomically thin transition metal dichalcogenides has opened a new field of applications for these material systems. The corresponding excited charge-carrier localization has been linked to…
The electronic properties of many transition metal oxide systems require new ideas concerning the behaviour of electrons in solids for their explanation. A recent example, subsequent to that of cuprate superconductors, is of rare earth…
A multiple-image method is developed to accurately calculate the electrostatic interaction between neutral dielectric particles and a uniformly charged dielectric substrate. The difference in dielectric constants between the particle and…
We investigate microscopic aspects of multipole ordering in f-electron systems with emphasis on the effect of lattice structure. For the purpose, first we construct f-electron models on three kinds of lattices, simple cubic (sc), bcc, and…
Jahn-Teller effect (JTE) widely exists in polyatomic systems including organic molecules, nano-magnets, and solid-state defects. Detecting the JTE at single-molecule level can provide unique properties about the detected individual object.…
In order to investigate the orientational ordering of molecular dipoles and the associated electronic properties, we studied the adsorption of chlorogallium phthalocyanine molecules (GaClPc, Pc=C_32N_8H_16) on Cu(111) using the X-ray…
The double-exchange model for the Mn oxides with orbital degeneracy is studied with including on-site Coulomb repulsion, Jahn-Teller (J-T) coupling and doping-induced disorder. In the strong interaction limit, it is mapped onto a…
K$_2$ReCl$_6$ belongs to the antifluorite family and exhibits a sequence of structural transitions above the onset of magnetic order at $T_N$ = 12 K. Because of its 5d3 electronic configuration in an octahedral coordination, the ground…
It is shown that the d8 electron system occurring in the Ni2+ ion can have the non-magnetic ground state in the atomic scale formed by the Jahn-Teller effect. The tetragonal/trigonal off-cubic lattice distortion for the octahedral site…
We describe two different modes for electronically detecting an adsorbed molecule using a nanoscale transistor. The attachment of an ionic molecular target shifts the threshold voltage through modulation of the depletion layer…
The functional properties of transition metal perovskite oxides are known to result from a complex interplay of magnetism, polarization, strain, and stoichiometry. Here, we show that for materials with a cooperative Jahn-Teller distortion,…