Related papers: Vanadium-doped HfO$_2$, multiferroic uncompromised
Room-temperature ferromagnetism is observed in (110) oriented ZnO films containing 5 at % of Sc, Ti, V, Fe, Co or Ni, but not Cr, Mn or Cu ions. There are large moments, 1.9 and 0.5 muB/atom for Co- and Ti-substituted oxides, respectively.…
Nagaoka's theorem on ferromagnetism in the Hubbard model with one electron less than half filling is generalized to the case where all possible nearest-neighbor Coulomb interactions (the density-density interaction $V$, bond-charge…
The unconventional Si-compatible ferroelectricity in hafnia-based systems, which becomes robust only at nanoscopic sizes, has attracted a lot of interest. While a metastable polar orthorhombic (o-) phase (Pca21) is widely regarded as the…
Itinerant-electron metamagnetism is investigated within the Hubbard model for various lattices having van Hove singularities (vHS) in the electronic spectrum: face-centered cubic and orthorhombic lattices. The remarkable itinerant-electron…
The description of the molecular solid phase of O$_2$, especially its ground-state antiferromagnetic insulating phase, is known to be quite unsatisfactory within the conventional local and semilocal density functional approximations used in…
Magnetic 3d-ions doped into wide-gap oxides show signatures of room temperature ferromagnetism, although their concentration is two orders of magnitude smaller than that in conventional magnets. The prototype of these exceptional materials…
The effect of oxygen content on the magnetic and transport properties of the ferromagnetic Eu0.9Ca0.1BaCo2O5.5+{\delta} has been carried out. Unlike the increase in TC with calcium content, paradoxally the TC value decreases with the…
VI$_{3}$ is a ferromagnet with planar honeycomb sheets of bonded V$^{3+}$ ions held together by van der Waals forces. We apply neutron spectroscopy to measure the two dimensional ($J/J_{c} \approx 17$) magnetic excitations in the…
Hafnium oxide (HfO2)-based ferroelectrics offer remarkable promise for memory and logic devices in view of their compatibility with traditional silicon CMOS technology, high switchable polarization, good endurance and thickness scalability.…
We report nearly single phase Pb(Zr0.14Ti0.56Ni0.30)O3-delta(PZTNi30) ferroelectric having large remanent polarization (15-30 {\mu}C/cm2), 0.3-0.4 V open circuit voltage (VOC), reduced band gap (direct 3.4 eV, and indirect 2.9 eV), large ON…
We report on optical properties of various polymorphs of hafnia predicted within the framework of density functional theory. The full potential linearised augmented plane wave method was employed together with the Tran-Blaha modified…
Diluted magnetic semiconductors possessing intrinsic static magnetism at high temperatures represent a promising class of multifunctional materials with high application potential in spintronics and magneto-optics. In the hexagonal Fe-doped…
Based on geometry optimization and magnetic structure investigations within density functional theory, unique uranium nitride fluoride UNF, isoelectronic with UO2, is shown to present peculiar differentiated physical properties. Such…
The effect of electron doping on the structural, transport, and magnetic properties of Mn (IV) - rich Ca1-xYxMnO3 (x < 0.2) samples have been investigated using neutron diffraction, neutron depolarization, magnetization and resistivity…
Moir\'e heterostructures of transition metal dichalcogenides exhibit Mott-insulating behaviour both at half-filling as well as at fractional fillings, where electronic degrees of freedom form self-organized Wigner crystal states. An open…
To realize the creation of advanced multifunctional materials in energy storage and conversion technologies, the present research evaluates the structural, electronic, magnetic, thermodynamic, mechanical, thermoelectric, piezoelectric and…
Hydrogen exhibits qualitatively different charge states depending on the host material, as nicely explained by the state-of-the-art impurity-state calculation. Motivated by a recent experiment [Nature 546, 124 (2017)], we show that the…
We investigate a model of excitonic ordering (i.e electron-hole pair condensation) appropriate for the divalent hexaborides. We show that the inclusion of imperfectly nested electron hole Fermi surfaces can lead to the formation of an…
The debate about whether the insulating phases of vanadium dioxide (VO2) can be described by band theory or must be described by a theory of strong electron correlations remains unresolved even after decades of research. Energy-band…
The magnetic properties of the two-channel periodic Anderson model for uranium ions, comprised of a quadrupolar and a magnetic doublet are investigated through the crossover from the mixed-valent to the stable moment regime using dynamical…