Related papers: Substrate stabilization of Jahn-Teller distortion …
One of the basic assumptions in organic field-effect transistors, the most fundamental device unit in organic electronics, is that charge transport occurs two-dimensionally in the first few molecular layers near the dielectric interface.…
We present a computational scheme for ab initio total-energy calculations of materials with strongly interacting electrons using a plane-wave basis set. It combines ab initio band structure and dynamical mean-field theory and is implemented…
It is demonstrated that non-equilibrium vibrational effects are enhanced in molecular devices for which the effective potential for vibrations is sensitive to the charge state of the device. We calculate the electron tunneling current…
The vibrational modes of Jahn-Teller molecules are affected by a Berry phase that is associated with a conical intersection of the adiabatic potentials. We investigate theoretically how this Berry phase affects transport through a single $E…
In this work we study the complex entanglement between spin interactions, electron correlation and Janh-Teller structural instabilities in the 5d$^1$ $J_{eff}=\frac{3}{2}$ spin-orbit coupled double perovskite $\rm Ba_2NaOsO_6$ using first…
Based on the magnetoresistance, magnetization, ultrasound, and crystallographic data, we studied the role of the cooperative Jahn-Teller effect in the charge ordered (CO) state for La1-xCaxMnO3. We found that, with increasing the fraction…
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…
We report on scanning tunneling microscopy (STM) topographs of individual metal phthalocyanines (MPc) on a thin salt (NaCl) film on a gold substrate, at tunneling energies within the molecule's electronic transport gap. Theoretical models…
We present powder and single crystal X-ray diffraction data as evidence for a monoclinic distortion in the low spin (S=0) and intermediate spin state (S=1) of LaCoO3. The alternation of short and long bonds in the ab plane indicates the…
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…
Temperature dependences of a magnetic and an orbital Bragg reflection at the Mn L2 and L3 edges of La0.5Sr1.5MnO4 have been collected. The temperature evolution of the orbital reflection depend strongly on the x-ray energy and reflects the…
Alkali-doped fullerides exhibit a wealth of unusual phases that remain controversial by nature. Here we report a cryogenic scanning tunneling microscopy study of the sub-molecular structural and electronic properties of expanded fullerene…
Exotic quantum phases, arising from a complex interplay of charge, spin, lattice and orbital degrees of freedom, are of immense interest to a wide research community. A well-known example of such an entangled behavior is the Jahn-Teller…
The deviation of positions of atoms from their ideal lattice sites in crystalline solid state systems causes distortion and can lead to variation in structural [1] and functional properties [2]. Distortion in molecular systems has been…
We present an ab-initio and analytical study of the Jahn-Teller effect in two diluted magnetic semiconductors (DMS) with d4 impurities, namely Mn-doped GaN and Cr-doped ZnS. We show that only the combined treatment of Jahn-Teller distortion…
Using a semiclassical continuum model of an electron in a deformable molecular crystal, some properties of multicomponent generalizations of the polaron--``vector polarons''-- are elucidated. Analytical solutions for the case of two…
Although strong modulation of interfacial electron concentrations by the relative acidity of surface additives has been suggested, direct observation of corresponding changes in surface conductivity, crucial for understanding the role of…
One-dimensional organic heterostructures consisting of contiguous lines of CF3- and OCH3-substituted styrene molecules on silicon are studied by scanning tunneling microscopy and ab initio simulation. Dipole fields of OCH3-styrene molecules…
We employ ab-initio electronic structure calculations to investigate the charge-density waves and periodic lattice distortions in bilayer 2H-NbSe$_2$. We demonstrate that the vertical stacking can give rise to a variety of patterns that may…
Impressive advances in the field of molecular spintronics allow one to study electron transport through individual magnetic molecules embedded between metallic leads in the purely quantum regime of single electron tunneling. Besides…