Related papers: Vanadium-doped HfO$_2$, multiferroic uncompromised
We determine the electronic structure of the one-dimensional spin-1/2 Heisenberg compound $\gamma$-LiV$_2$O$_5$, which has two inequivalent vanadium ions, V(1) and V(2), via density-functional calculations. We find a relative V(1)-V(2)…
We report the growth of electrically-resistive vanadium-doped beta-Ga2O3 single crystals via the optical floating zone technique. By carefully controlling the growth parameters V-doped crystals with very high electrical resistivity compared…
Electrical and optical properties of amorphous vanadium oxide thin films obtained by electrochemical anodic oxidation are studied. It is shown that under cathodic polarization the hydrogen insertion into vanadium oxide from an electrolyte…
Doped divalent hexaborides such as $Sr_{1-x}La_xB_6$ exhibit high \tc ferromagnetism. We isolate a degenerate pair of $2p$-orbitals of boron with two valence electrons, invoke electron correlation and Hund coupling, to suggest that the…
Magnetism in two-dimensional materials is of great importance in discovering new physical phenomena and developing new devices at the nanoscale. In this paper, first-principles simulations are used to calculate the electronic and magnetic…
We report on the impact of magnetoelastic coupling on the magnetocaloric properties of LaFe$_{11.4}$Si$_{1.6}$H$_{1.6}$ in terms of the vibrational density of states, which we determined with $^{57}$Fe nuclear resonant inelastic X-ray…
Bi$_{2}$Te$_{2.4}$Se$_{0.6}$ single crystals show gapless topological surface states and doping ($x$) with Vanadium allows to shift the chemical potential in the bulk band gap. Accordingly, the resistivity, carrier density, and mobility are…
Nesting in a semimetal can lead to an excitonic insulator state with spontaneous coherence between conduction and valence bands and a gap for charged excitations. In this paper we present a theory of the ferromagnetic state that occurs when…
Ferroelectrics and ionic conductors are important functional materials, each supporting a plethora of applications in information and energy technology. The underlying physics governing their functional properties is ionic motion, and yet…
The question of whether one can systematically identify (previously unknown) ferroelectric phases of a given material is addressed, taking hafnia (HfO$_2$) as an example. Low free energy phases at various pressures and temperatures are…
We study the ferromagnetism due to orbital degeneracy in the Hubbard model in infinite dimensions. The model contains the intraorbital repulsion $U$, the interorbital repulsion $U^\prime$, the exchange $J$ (Hund coupling) and the pair…
Cubic hafnia (HfO$_2$) is of great interest for a number of applications in electronics because of its high dielectric constant. However, common defects in such applications degrade the properties of hafina. We have investigated the…
Density functional theory is used to explore the possibility of inducing impurity band ferromagnetism in monolayers of semiconducting MoS2 by introducing holes into the narrow Mo 4d band that forms the top of the valence band. A large out…
Using a joint approach of density functional theory and model calculations, we demonstrate that a prototypical charge ordered half-doped manganite, La$_{1/2}$Ca$_{1/2}$MnO$_3$ is multiferroic. The combination of a peculiar charge-orbital…
Hafnia (HfO2) is a silicon-compatible dielectric material, yet stabilizing its desired but metastable ferroelectric phase remains challenging. Phase stability predictions by density functional theory (DFT) have provided crucial guidance,…
We report room temperature ferromagnetism in boron-doped ZnO both experimentally and theoretically. The single phase Zn1-xBxO films deposited under high oxygen pressure by pulsed-laser deposition show ferromagnetic behavior at room…
Doping a two-dimensional semiconductor with magnetic atoms is a possible route to induce magnetism in the material. We report on the atomic structure and electronic properties of monolayer WSe$_2$ intentionally doped with vanadium atoms by…
We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the…
In this work we study the stabilization of the orthorhombic phases in small Hf0.5Zr0.5O2 nanoparticles (average size ~ 7 nm) annealed under different oxygen partial pressures. Concentration of the oxygen vacancies, which is determined by…
A large class of correlated quantum materials feature strong Hund's coupling. Yet cold-atom quantum simulators have so far focused primarily on single-orbital Fermi-Hubbard systems near a Mott insulator. Here we show that repulsively…