相关论文: First-principles based Monte Carlo modeling of oxy…
Simulating finite temperature phase transitions from first-principles is computationally challenging. Recently, molecular dynamics (MD) simulations using machine-learned force fields (MLFFs) have opened a new avenue for finite-temperature…
Oxygen vacancies play a crucial role in the control of the electronic, magnetic, ionic, and transport properties of functional oxide perovskites. Rare earth nickelates (RENiO$_{3-x}$) have emerged over the years as a rich platform to study…
This work deals with the analysis of experimental data on the average magnetization of $Fe_{1-x}Me_x$ (Me=Sn,Si) disordered alloys, the average and local hyperfine fields (HFF) at the Fe nuclei. The effect of the metalloid concentration on…
We discuss the properties of semiconducting bulk ZnO when substituted with the magnetic transition metal ions Mn and Co, with substituent fraction ranging from $x$ = 0.02 to $x$ = 0.15. The magnetic properties were measured as a function of…
Recent works suggest that the surface chemistry, in particular, the presence of oxygen vacancies can affect the polarization in a ferroelectric material. This should, in turn, influence the domain ordering driven by the need to screen the…
Using a combination of Density Functional Theory, mean-field analysis and exact diagonalization calculations we reveal the emergence of a dimerized charge ordered state in TMTTF$_2$-PF$_6$ organic crystal. The interplay between charge and…
Magnetic rare-earth orthoferrites $R$FeO$_3$ host a variety of functional properties from multiferroicity and strong magnetostriction, to spin-reorientation transitions and ultrafast light-driven manipulation of magnetism, which can be…
We carry out bond-strength based analysis for the migration barrier ($E_{\rm B}$) of oxygen vacancies in rutile-type 3$d$ transition-metal dioxides by combining density-functional theory (DFT) and the bond-valence model. The covalent and…
Oxygen vacancies can be of utmost importance for improving or deteriorating physical properties of oxide materials. Here, we studied from first-principles the electronic and magnetic properties of oxygen vacancies in the double perovskite…
Perovskite structured transition metal oxides are important technological materials for catalysis and solid oxide fuel cell applications. Their functionality often depends on oxygen diffusivity and mobility through complex oxide…
We perform an electronic structure study for cerium oxide homogeneously-doped with cobalt impurities, focusing on the role played by oxygen vacancies and structural relaxation. By means of full-potential ab-initio methods, we explore the…
The structural, electronic and magnetic properties of Fe7S8 material have been studied within the framework of the ab-initio calculations, the mean field approximation (MFA) and Monte Carlo simulation (MCS). Our study shows that two forms…
This letter predicts unprecedented order-to-disorder transition behaviors in multicomponent MXenes using an integrated and improved first-principles Monte Carlo (MC) framework. The improvements include (i) structural relaxation and (ii)…
Magnetite has attracted increasing attention in recent years due to its promising and diverse applications in biomedicine. Theoretical modelling can play an important role in understanding magnetite-based nanomaterials at the atomic scale…
We investigated the series of temperature and field-driven transitions in LuFe$_2$O$_4$ by optical and M\"{o}ssbauer spectroscopies, magnetization, and x-ray scattering in order to understand the interplay between charge, structure, and…
Mn-doped SrTiO_3.0, when synthesized free of impurities, is a paramagnetic insulator with interesting dielectric properties. Since delocalized charge carriers are known to promote ferromagnetism in a large number of systems via diverse…
Defects in semiconductors can exhibit multiple charge states, which can be used for charge storage applications. Here we consider such charge storage in a series of oxygen deficient phases of TiO$_2$, known as Magn\'eli phases. These…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
By combining first-principles electronic-structure calculations with the model Hamiltonian approach, we systematically study the magnetic properties of sodium superoxide (NaO2), originating from interacting superoxide molecules. We show…
We present a lattice field theory of spins coupled to Dirac fermions, as a model for the doped copper oxide compounds. Both the fermionic and spin degrees of freedom are treated dynamically. The influence of the charge carriers on the…