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

Magnetism of transition metal (TM) oxides is usually described in terms of the Heisenberg model, with orientation-independent interactions between the spins. However, the applicability of such a model is not fully justified for TM oxides…

This work presents a Monte Carlo study of the phase transition in the perovskites La$_{0.7}$Sr$_{0.3}$Mn$_{0.7}^{3+}$Mn$_{0.3-x}^{4+}$Ti$_x$O$_3$ ($x$= 0.1, 0.2, and 0.25). We take into accountnearest-neighbor (NN) interactions between…

Multiferroics are materials where two or more ferroic orders coexist owing to the interplay between spin, charge, lattice and orbital degrees of freedom. The explosive expansion of multiferroics literature in recent years demon-strates the…

The electronic and magnetic properties of SrFeO$_{3-\delta}$ single crystals with controlled oxygen content ($0 \leq \delta \leq 0.19$) have been studied systematically by susceptibility, transport and spectroscopic techniques. An intimate…

The energetics of point defects in oxide materials plays a major role in determining their high-temperature properties, but experimental measurements are difficult, and calculations based on density functional theory (DFT) are not…

In a recent work devoted to the magnetism of Li$_{2}$CuO$_{2}$, Shu et al. [New J. Phys. 19 (2017) 023026] have proposed a "simplified" unfrustrated microscopic model that differs considerably from the models refined through decades of…

Octahedral Fe$^{2+}$ molecules are particularly interesting as they often exhibit a spin-crossover transition. In spite of the many efforts aimed at assessing the performances of density functional theory for such systems, an…

We perform full-potential screened-hybrid density-functional theory (DFT) calculations to compare the thermodynamic stability of neutral and charged states of the surface oxygen vacancy at the rutile TiO$_2$(110) surface. Solid-state…

The influence of a partial substitution with sulphur into Te sites on the crystal, electronic and magnetic structures of FeTe is investigated by DFT calculations. The results reveal a phase transition from the antiferromagnetic…

The dependencies on strain and oxygen vacancies of the ferroelectric polarization and the weak ferromagnetic magnetization in the multiferroic material bismuth ferrite, BiFeO_3, are investigated using first principles density functional…

The structural and magnetic effects of non-magnetic vanadium (V) doping in helimagnetic SrFeO$_{3-\delta}$ (SFO) are investigated, focusing on up to 3% substitution at the Fe site. Structural analysis from X-ray diffraction (XRD) and Raman…

Controlling magnetism by using electric fields is a goal of research towards novel spintronic devices and future nano-electronics. For this reason, multiferroic heterostructures attract much interest. Here we provide experimental evidence,…

High entropy oxides (HEOs) can possess long-range ordered magnetic states despite their extreme chemical disorder. Very little is known about how the different chemical constituents in HEOs contribute to the emergence of these magnetic…

We investigate the effect of Mn substitution in Fe$_2$Ti$_{1-x}$Mn$_x$Sn on electronic structure and magnetic and electrical transport properties. The spin-polarized density of states calculations using density-functional theory (DFT)…

We shed light on the interplay between structure and many-body effects relevant for itinerant ferromagnetism in LaAlO$_3$/SrTiO$_3$ heterostructures. The realistic correlated electronic structure is studied by means of the (spin-polarized)…

{\it Ab initio} calculations within density functional theory with generalized gradient approximation have been performed to study the effects of oxygen vacancies on the electronic structure and magnetism in undoped V$_2$O$_{5-x}$ ($0 < x <…

This study investigates Mn-Zn ferrites (nominal composition \ce{Mn_{0.5}Zn_{0.5}Fe2O4}, MZF) substituted with tetravalent (\ce{Si^{4+}}), trivalent (\ce{Co^{3+}}), and divalent (\ce{Ca^{2+}}, \ce{Mg^{2+}}, \ce{Sn^{2+}}) ions. We…

We report the enthalpy of oxygen vacancy formation in thin films of electron-doped SrTiO$_{3}$, under different degrees of epitaxial stress. We demonstrate that both compressive and tensile strain decrease this energy at a very similar…

The structural and magnetic anomaly of the layered compound SrFeO$_{2}$ were examined by first principles density functional calculations and Monte Carlo simulations. The down-spin Fe 3$d$ electron occupies the $d_{z^2}$ level rather than…

We present a comparative study of the spatial distribution of the spin density (SD) of the ground state of CuCl2 using Density Functional Theory (DFT), quantum Monte Carlo (QMC), and post-Hartree-Fock wavefunction theory (WFT). A number of…