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Using dynamical-mean-field theory for clusters, we study the two-dimensional Hubbard model in which electrons are coupled with the orthorhombic lattice distortions through the modulation in the hopping matrix. Instability towards…
The Jahn-Teller effect (JTE) reduces the geometrical symmetry of a system with degenerate electronic states via vibronic coupling, playing a pivotal role in molecular and condensed systems. In this Letter, we propose that vibrational…
We study a spin dynamics of two magnetic Chromium atoms trapped in a single site of a deep optical lattice in a resonant magnetic field. Dipole-dipole interactions couple spin degrees of freedom of the two particles to their motion in the…
We present a scalable machine learning (ML) force-field model for the adiabatic dynamics of cooperative Jahn-Teller (JT) systems. Large scale dynamical simulations of the JT model also shed light on the orbital ordering dynamics in colossal…
We show that carbon-doped hexagonal boron nitride (h-BN) has extraordinary properties with many possible applications. We demonstrate that the substitution-induced impurity states, associated with carbon atoms, and their interactions…
We report here on physical properties and lattice distortion in the new quasi-one-dimensional spin system TiOBr by x-ray diffraction experiment using synchrotoron radiation. Comparing the crystal structure between TiOBr and TiOCl, the…
Spin-1/2 antiferromagnetic triangular lattice models are paradigms of geometrical frustration, revealing very different ground states and quantum effects depending on the nature of anisotropies in the model. Due to strong spin orbit…
Based on density functional theory and symmetry analysis, we present a comprehensive investigation of electronic structure, magnetic properties and possible structural distortion of magnetic kagome metal FeGe. We estimate the magnetic…
When two-dimensional atomic crystals are brought into close proximity to form a van der Waals heterostructure, neighbouring crystals can start influencing each others electronic properties. Of particular interest is the situation when the…
Photonic crystals are periodic structure of dielectric materials that can control light propagations in the media because of their photonic-dispersion led by the well-ordered lattice-points arrangements. We here study the behavior of light…
When two-dimensional atomic layers of different materials are brought into close proximity to form van der Waals (vdW) heterostructures, interactions between adjacent layers significantly influence their physicochemical properties. These…
In this paper we use computer simulations to examine point defects in systems of "soft" colloidal particles including Hertzian spheres, and star polymers. We use Monte Carlo simulations to determine the deformation of the different crystals…
The distribution of the deformations of elementary cells is studied in an abstract lattice constructed from the existence of the empty set. One combination rule determining oriented sequences with continuity of set-distance function in such…
In the work we highlight the structural features of 2D perovskite cuprates (tilted CuO$_6$ octahedra with different orientation with respect to spacer rocksalt layers), where sources of charge and spin inhomogeneity can be hidden. We used…
The effective Hamiltonian for the linear $E\otimes e$ Jahn-Teller model describes the coupling between two electronic states and two vibrational modes in molecules or bulk crystal impurities. While in the Born-Oppenheimer approximation the…
The doped cuprates are considered to be a system of local spinless bosons moving in a lattice of the hole pseudo-Jahn-Teller centers CuO_{4}^{5-}. A detailed qualitative and quantitative description of the vibronic mechanism determining…
We investigate the structure of trapped Bose-Einstein condensates (BECs) with long-range anisotropic dipolar interactions. We find that a small perturbation in the trapping potential can lead to dramatic changes in the condensate's density…
We present a computational study of the layered copper oxychloride [CuCl]LaNb(2)O(7) that has been recently proposed as a spin-1/2 frustrated square lattice compound. Our results evidence an orbitally degenerate ground state for the…
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…
Creation of defect with predetermined optical, chemical and other characteristics is a powerful tool to enhance the functionalities of materials. Herewith, we utilize density functional theory to understand the microscopic mechanisms of…