Related papers: Symmetry breaking in vanadium trihalides
We studied the mechanism of half-metallicity (HM) formation in transition metal doped (TM) conjugated carbon based structures by first-principles electronic structure simulations. It is found that the HM is a rather complex phenomenon,…
In order to discuss the exciton fine-structure of transition-metal dichalcogenides mono-layers, excitons are first defined in the subspace of electron- and hole states, including the lowest conduction band (LCB) and the uppermost valence…
Vanadium ions charge states and their incorporation in the yttrium aluminum garnet Y3Al5O12 (YAG) lattice were studied by the correlated optical absorption and electron paramagnetic resonance (EPR) measurements. In as-grown crystals, the…
We determine the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner crystal solution…
We propose that the pseudogap state observed in the transition metal oxides can be explained by a three-dimensional flux state, which exhibits spontaneously generated currents in its ground state due to electron-electron correlations. We…
We analyze the effects on the structural and electronic properties of vanadium dioxide (VO$_2$) of adding an empirical inter-atomic potential within the density-functional theory$+V$ (DFT$+V$) framework. We use the DFT$+V$ machinery founded…
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
We present comprehensive measurements of the structural, magnetic and electronic properties of layered van-der-Waals ferromagnet VI$_3$ down to low temperatures. Despite belonging to a well studied family of transition metal trihalides,…
Ground state of the periodic Anderson model on a triangular lattice is systematically investigated by the mean-field approximation. We found that the model exhibits two different types of partially disordered states: one is at half filling…
Metal-insulator transition was microscopically investigated by orbital-resolved nuclear magnetic resonance (OR-NMR) spectroscopy in a single crystal of vanadium dioxide VO$_2$. Observations of the anisotropic $^{51}$V Knight shift and the…
We present a comprehensive dynamical mean field study of the triangular lattice moir\'e Hubbard model, which is believed to represent the physics of moir\'e bilayer transition metal dichalcogenides. In these materials, important aspects of…
We report the synthesis, crystal structure, physical properties, and first-principles calculations of a vanadium-based oxytelluride Rb$_{1-\delta}$V$_2$Te$_2$O ($\delta\approx0.2$). The crystal structure bears two-dimensional V$_2$O square…
We investigated the ground state symmetry of the cubic hidden order compound CeB$_6$ by means of core level non-resonant inelastic x-ray scattering (NIXS). The information is obtained from the directional dependence of the scattering…
V 3$d$ charge and orbital states in V$_2$OPO$_4$ have been investigated by means of x-ray absorption spectroscopy (XAS). The electronic structure of V$_2$OPO$_4$ is very unique in that the charge transfer between V$^{2+}$ and V$^{3+}$ in…
In the field of 2D materials, transition metal dichalcogenides (TMDs) are gaining attention for electronic applications. Our study delves into the H-phase monolayer VS$_2$ of the TMD family, analyzing its electronic structure and how strain…
Electron transfer with changing occupation in the 4f subshell poses a considerable challenge for quantitative predictions in quantum chemistry. Using the example of cerium oxide, we identify the main deficiencies of common…
The nature of insulating state driven by electronic correlations in the quarter-filled ladder compound $\alpha'$NaV$_{2}$O$_{5}$ is investigated within a cluster dynamical mean-field approach. An extended Hubbard model with first-principle…
We determine numerically the ground state of the two-dimensional, fully polarized electron gas within the Hartree-Fock approximation without imposing any particular symmetries on the solutions. At low electronic densities, the Wigner…
Correlated systems with hexagonal layered structures have come to fore with renewed interest in Cobaltates, transition-metal dichalcogenides and GdI2. While superconductivity, unusual metal and possible exotic states (prevented from long…
In the absence of magnetic field or spin-orbit coupling the one-parameter scaling theory predicts localization of all states in two-dimensional (2D) disordered systems, for any amount of disorder. However, a 2D metallic phase has been…