相关论文: First-principles based Monte Carlo modeling of oxy…

Magneto-electric multiferroics exemplified by TbMnO3 possess both magnetic and ferroelectric long-range order. The magnetic order is mostly understood, whereas the nature of the ferroelectricity has remained more elusive. Competing models…

Materials with coexisting and coupled ferroelectric and magnetic orders are rare. Here we show, using density functional theory calculations, that inducing Fe$_\mathrm{La}$ antisites into non-ferroelectric and antiferromagnetic LaFeO$_3$…

We investigate the effects of the $\sqrt{5}\times\sqrt{5}$ Fe vacancy ordering on the orbital and magnetic order in (K,Tl,Cs)$_y$Fe$_{2-x}$Se$_2$ using a three-orbital ($t_{2g}$) tight-binding Hamiltonian with generalized Hubbard…

The existence of high-temperature ferromagnetism in thin films and nanoparticles of oxides containing small quantities of magnetic dopants remains controversial. Some regard these materials as dilute magnetic semiconductors, while others…

The roles of oxygen vacancies on the electronic and magnetic properties of Ni doped In$_2$O$_3$ have been studied by first-principles calculations based on hybrid functional theory. Our results predict that the Ni-doped In$_2$O$_3$ system…

By means of first-principles density-functional theory (DFT) calculations, we perform a comparative analysis of the electronic and magnetic properties of transition metal-doped TiO$_2$. The electronic band gaps of Ti$_x$M$_{1-x}$O$_2$,…

Spinel oxides are an ideal setting to explore the interplay between configurational entropy, site selectivity, and magnetism in high entropy oxides. In this work we characterize the magnetic properties of the spinel…

The interplay of lattice, electronic, and spin degrees of freedom at epitaxial complex oxide interfaces provides a route to tune their magnetic ground states. Unraveling the competing contributions is critical for tuning their functional…

The synthesis of SrRuO3 under high-pressure oxygen produces a nonstoichiometric form with randomly distributed vacancies on the Ru-sites, along with a significantly reduced ferromagnetic ordering temperature. In order to gain additional…

We investigate the frustrated magnetic interactions in cubic transition metal oxides with orbital degeneracy. The $e_g$ orbitals order easier and their ordering explains the $A$-type antiferromagnetic phase in KCuF$_3$ and LaMnO$_3$. In…

This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of…

Oxygen vacancies are often attributed to changes in the electronic transport for perovskite oxide materials (ABO$_3$). Here, we use density functional theory (DFT) coupled with non-equilibrium Green's functions (NEGF) to systematically…

The low-temperature antiferromagnetic state of the Sm-ions in both nonsuperconducting SmFeAsO and superconducting SmFeAsO$_{0.9}$F$_{0.1}$ single crystals was studied by magnetic torque, magnetization, and magnetoresistance measurements in…

The spin-polarization and magnetic coupling character of N-doped SrTiO3 and BaTiO3 are studied through first-principles calculations. The substitutional N doping at O sites leads to a half-metallic property and produces a magnetic moment of…

Ferroelectric and ferromagnetic orders rarely coexist, and magnetoelectric coupling is even more scarce. A possible avenue for combining these orders is by interface design, where orders formed at the constituent materials can overlap and…

Herein, we report the magneto-transport and exchange bias effect in a "314 - type" oxygen - vacancy ordered material with composition SrCo$_{0.85}$Fe$_{0.15}$O$_{2.62}$. This material exhibits a ferrimagnetic transition above room…

We demonstrate that SrTiO$_3$ can be a platform for observing the bulk odd-frequency superconducting state owing to the multiorbital/multiband nature. We consider a three-orbital tight-binding model for SrTiO$_3$ in the vicinity of a…

The effect of a variety of intrinsic defects and defect clusters in bulk and thin films of SrTiO$_3$ on ferroelectric polarization and switching mechanism is investigated by means of density-functional-theory (DFT) based calculations and…

Magnetic phase transitions have been explored in a superlattice formed by stacking monolayers of $\rm LaTiO_{3}$ and $\rm LaVO_{3}$ alternately, using ab-initio density functional theory (DFT) and Monte-Carlo (MC) simulations. DFT derived…

Using the density functional tight binding method (DFTB) and the GFN1-xTB (Geometries, Frequencies, and Noncovalent interactions Tight Binding) Hamiltonian, we have investigated the structural, electronic and magnetic properties of vacancy…