Related papers: Vanadium-doped HfO$_2$, multiferroic uncompromised
The magnetic state of Nitrogen-doped MgO, with N substituting O at concentrations between 1% and the concentrated limit, is calculated with density-functional methods. The N atoms are found to be magnetic with a moment of 1 Bohr magneton…
Because of its compatibility with semiconductor-based technologies, hafnia (HfO$_{2}$) is today's most promising ferroelectric material for applications in electronics. Yet, knowledge on the ferroic and electromechanical response properties…
MXenes are two-dimensional materials composed of transition metals and light elements, known for their high conductivity and versatile surface chemistry. The introduction of spin centers via doping can lead to promising materials for…
We present results of GGA+U calculations for the "d^0 magnet" RbO_2, where magnetic properties are due to partially filled oxygen p orbitals. We show that on-site interactions on the oxygen sites lead to a strong tendency towards the…
First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…
The electronic and magnetic properties of iron-doped topological insulator Bi1.84-xFe0.16CaxSe3 single crystals were studied. By co-doping Fe and Ca atoms, ferromagnetic bulk states with different carrier density (from n-type to p-type)…
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…
LV4O8 (L = Yb, Y, Lu) compounds are reported to crystallize in a structure similar to that of the orthorhombic CaFe2O4 structure-type, and contain four inequivalent V sites arranged in zigzag chains. We confirm the structure and report the…
Impurity effect is systematically studied in doped Haldane material Pb(Ni$_{1-x}$$M_x$)$_2$V$_2$O$_8$ ($M$ = Mn, Co, Cu, and Mg) by use of DC and AC susceptibility, and heat capacity measurements. The occurrence of three-dimensional ordered…
The rare-earth (RE) elements [Holmium (Ho) and Ytterbium (Yb)] doped vanadium pentoxide (V2O5) with a series of doping concentrations (1 mol.%, 3 mol.%, and 5 mol.%) have been successfully synthesized using environment-friendly facile…
V2O3 famously features all four combinations of paramagnetic vs antiferromagnetic, and metallic vs insulating states of matter in response to %-level doping, pressure in the GPa range, and temperature below 300 K. Using time-of-flight…
A new model is proposed for the strong ferromagnetism associated with partially localized orbitals in the Fe16N2 metallic system which draws substantially from models of heavy fermion metals. We demonstrated that an unusual correlation…
A systematic first principles evaluation of the insertion behavior of multi-valent cations in orthorhombic V$_2$O$_5$ is performed. Layer spacing, voltage, phase stability, and ion mobility are computed for Li$^+$, Mg$^{2+}$, Zn$^{2+}$,…
Density functional calculations are performed to investigate the room temperature ferromagnetism in GaN:Cu nanowires (NWs). Our results indicate that two Cu dopants are most stable when they are near each other. Compared to bulk GaN:Cu, we…
Using first-principles calculations, the electronic and magnetic properties of orthorhombic BaFeO$_{3}$ (BFO) are investigated with local spin density approximation (LSDA). The calculations reveal that at the optimized lattice volume BFO…
The quasistatic approximation and equation-of-motion decoupling for the electron Green's functions are applied to trace the effect of electronic dispersion and electron correlations on the ferromagnetism of two-dimensional…
The structural, electronic, magnetic and ferroelectric properties of Pb free double perovskite multiferroic Bi2FeTiO6 are investigated using density functional theory within the general gradient approximation (GGA) method. Our structural…
Among the complex many-body systems, the metal-insulator transition stands out as a cornerstone and a particularly fertile ground for scientific inquiry. The established models including Mott insulator, Anderson localization and Peierls…
We present a study based on several advanced First-Principles methods, of the recently synthesized PbNiO3 [J. Am. Chem. Soc 133, 16920 (2011)], a rhombohedral antiferromagnetic insulator which crystallizes in the highly distorted R3c…
We theoretically investigate a model with electrons and holes whose Fermi surfaces are perfectly nested. The fermions are assumed to be interacting, both with each other and with the lattice. To suppress inhomogeneous states, a sufficiently…