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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 investigate the electronic properties of multi-domain configurations in models for undoped manganites by means of variational and Monte Carlo techniques. These materials display simultaneous Jahn-Teller distortions and magnetic ordering.…
Artificial atom qubits in diamond have emerged as leading candidates for a range of solid-state quantum systems, from quantum sensors to repeater nodes in memory-enhanced quantum communication. Inversion-symmetric group IV vacancy centers,…
The combination of spin transitions and magnetic ordering provides an interesting structure of phase transitions in Prussian blue analogues (PBAs). To understand the structure of stable and metastable states of Co-Fe PBA, it is necessary to…
The silver fluoride Ag$_3$F$_5$ consists structurally of square-planar units formed by four fluoride ions coordinated to a central silver ion, which possesses a partially filled $d$-subshell and the formal valence of +5/3. In this study, we…
We analyze the spin-orbit and Jahn-Teller interactions in $T_d$ symmetry that are relevant for substitutional transition metal defects in semiconductors. We apply our theory to the substitutional nickel defect in diamond and compute the…
We present a comprehensive structural study on perovskite-type 6H-Ba3CuSb2O9, which exhibits a spin-orbital short-range ordering on a honeycomb-based lattice. By combining synchrotron x-ray diffraction, electron spin resonance, ultrasound…
We study the controlled manipulation of the Jahn-Teller metal state of fulleride compounds using nonequilibrium dynamical mean field theory. This anomalous metallic state is a spontaneous orbital-selective Mott phase, which is characterized…
The single-mode approximation of the resonant state expansion has proven to give accurate first-order approximations of resonance shifts and linewidth changes when modifying the material properties inside open optical resonators. Here, we…
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…
The three dimensional perovskite manganites in the range of hole-doping $x > 0.5$ are studied in detail using a double exchange model with degenerate $e_g$ orbitals including intra- and inter-orbital correlations and near-neighbour Coulomb…
The synergistic interplay of different interactions in materials leads to the emergence of novel quantum phenomena. Spin-orbit and vibronic couplings usually counteract each other, however, in cubic $d^1$ double perovskites they coexist and…
Polarons and spin-orbit (SO) coupling are distinct quantum effects that play a critical role in charge transport and spin-orbitronics. Polarons originate from strong electron-phonon interaction and are ubiquitous in polarizable materials…
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…
Using DFT-based molecular dynamics simulation of Cu$^+$ cations flipping and In$^{3+}$ cations displacive dynamics, we clarify the dipole ordering of CuInP$_2$S$_6$ ferrielectrics through the second order Jahn-Teller effect which determines…
The melting process of the orbital order in Pr0.5Ca0.5MnO3 single crystal has been studied in detail as a function of temperature by neutron diffraction. It is demonstrated that a commensurate-incommensurate (C-IC) transition of the orbital…
We employ a combination of density functional theory and dynamical mean-field theory to investigate the electronic structure of the recently synthesized insulator BaCrO$_3$. Our calculations show that Hund's coupling is responsible for…
We consider the superexchange in `frustrated' Jahn-Teller systems, such as the transition metal oxides NaNiO_2, LiNiO_2, and ZnMn_2O_4, in which transition metal ions with doubly degenerate orbitals form a triangular or pyrochlore lattice…
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…
Clathrates are a class of inclusion compounds that offer various useful and surprising phenomena, including superconductivity, thermoelectricity, and the potential for high-density ion storage. Stability conditions within the…