Related papers: Possible Magnetic Behavior in Oxygen-deficient {\b…
This paper reports on the spin glass-like coexistence of competing magnetic orders in oxygen-deficient V2O5 nanoparticles having a broad size distribution. X-ray photoelectron spectroscopy yields the surface chemical stoichiometry of nearly…
The effects of magnetism on high pressure properties of transition metals and transition metal compounds can be quite important. In the case of Fe, magnetism is responsible for stability of the body-centered cubic (bcc) phase at ambient…
Using the ab initio FLAPW-GGA method we examine the electronic and magnetic properties of nitrogen-doped non-magnetic sesquioxide La2O3 emphasizing the role of doping sites in the occurrence of d0-magnetism. We predict the magnetization of…
We report a detailed investigation into the metamagnetism of Sr3Ru2O7 at low temperatures for the magnetic field parallel to the ruthenium oxygen planes. The metamagnetism is studied as a function of temperature, magnetic field and sample…
Two-dimensional structures that exhibit intriguing magnetic phenomena such as perpendicular magnetic anisotropy and switchable magnetization are of great interests in spintronics research. Herein, the density-functional theory studies…
Oxygen deficient titanium dioxide (TiO$_{2-x}$) is a very attractive material for several applications ranging from photocatalysis to resistive switching. Oxygen vacancies turn insulating anatase titanium dioxide into a polaronic conductor,…
Magnetic order at room temperature induced by atomic lattice defects, like vacancies, interstitials or pairs of them, has been observed in a large number of different nonmagnetic hosts, such as pure graphite, oxides and silicon-based…
We present a density-functional theory study of the effects of oxygen vacancies on the structural and electronic properties of vanadium dioxide (VO$_2$). Our motivation is the reported suppression of the metal-insulator transition by oxygen…
To explore the formation of noncollinear magnetic configurations in materials with strongly correlated electrons, we derive a noncollinear LSDA+$U$ model involving only one parameter $U$, as opposed to the difference between the Hubbard and…
In order to understand magnetic behavior observed in CmO$_2$ with non-magnetic ground state, we numerically evaluate magnetic susceptibility on the basis of a seven-orbital Anderson model with spin-orbit coupling. Naively we do not expect…
\textit{Ab-initio} calculations based on density functional theory with local spin density approximation are used to study defects-driven magnetism in bulk $\alpha$-Li$ _{3}$N. Our calculations show that bulk Li$ _{3} $N is a non-magnetic…
Within the simplest model of metals, namely a gas of electrons with Coulomb interactions, in the presence of a uniform background of positive charge to enforce electric neutrality of the system, we have derived a mechanism, by which the…
One intriguing finding in graphene is the vacancy-induced magnetism that highlights the interesting interaction between local magnetic moments and conduction electrons. Within density functional theory, the current understanding of the…
We use density functional theory to calculate the structure, band-gap and magnetic properties of oxygen-deficient SrTi$_{1-x-y}$Fe$_x$Co$_y$O$_{3-\delta}$ with x = y = 0.125 and ${\delta}$ = (0,0.125,0.25). The valence and the high or low…
The first principles calculations (GGA) have been applied to study the crystallographic defects in $\alpha$-PbO in order to understand an origin of $n$- and $p$-type conductivity in otherwise undoped $\alpha$-PbO. It was found that…
Memristive switching devices, candidates for resistive random access memory technology, have been shown to switch off through a progression of states with quantized conductance and subsequent non-integer conductance (in terms of conductance…
We report a first-principles study on the geometric, electronic and magnetic properties of V-doped anatase TiO$_{2}$. The DFT+U (Hubbard coefficient) approach predicts semiconductor band structures for Ti$_{1-x}$V$_{x}$O$_{2}$ (x=6.25 and…
Using an effective one-band Hubbard model with disorder, we consider magnetic states of the correlated oxide interfaces, where effective hole self-doping and a magnetially ordered state emerge due to electronic and ionic reconstructions. By…
We present a magnetic model for an antiferromagnetic compound $\gamma$-Mn$_3$(PO$_4$)$_2$, which was previously shown to exhibit a 1/3 magnetization plateau due to the trimer-based structure of the lattice of magnetic Mn$^{2+}$ ions with…
The electronic and magnetic properties of Sr$_2$CoO$_4$ compound have been studied using $\emph{ab initio}$ electronic structure calculations. As opposed to GGA calculation, which gives ferromagnetic metallic solution, GGA+$U$ calculations…