Related papers: Atomistic modeling of functionalized magnetite sur…
Accurate ab initio calculations of 3d transition metal monoxide molecules have attracted extensive attention because of its relevance in physical and chemical science, as well as theoretical challenges in treating strong electron…
We provide a complete and systematic first-principles study of the thermodynamic stability, structural parameters, and magnetic properties of the T1 non-collinear antiferromagnetic L1$_2$-IrMn$_3$ surface and L1$_2$-IrMn$_3$/Fe…
Metal-oxide interfaces with poor coherency have unique properties comparing to the bulk materials and offer broad applications in the fields of heterogeneous catalysis, battery, and electronics. However, current understanding of the…
We present a Monte Carlo method for the direct evaluation of the difference between the free energies of two crystal structures. The method is built on a lattice-switch transformation that maps a configuration of one structure onto a…
Iron oxides play an increasingly prominent role in heterogeneous catalysis, hydrogen production, spintronics and drug delivery. The surface or material interface can be performance limiting in these applications, so it is vital to determine…
Multilevel resistance states in silver-manganite interfaces are studied both experimentally and through a realistic model that includes as a main ingredient the oxygen vacancies diffusion under applied electric fields. The switching…
We have developed a coarse-grained (CG) model of a polymer-clay system consisting of organically modified montmorillonite nanoclay as the nanoparticle in accordance with the MARTINI forcefield. We have used mechanical properties and…
This work presents the remarkable experimental magnetocaloric properties of the perovskites Pr$_{0.9}$Sr$_{0.1}$Mn$_{0.9}^{3+}$Mn$_{0.1}^{4+}$O$_{3}$, including the magnetic entropy change $|\Delta S_m|$ and the Relative Cooling Power…
Finite-temperature micromagnetics simulations are employed to study the magnetization-switching dynamics driven by a field applied at an angle to the long axis of an iron nanopillar. A bi-modal distribution in the switching times is…
Density-functional calculations are performed to explore magnetoelectric effects originating from the influence of an external electric field on magnetic properties of the Fe/MgO(001) interface. It is shown that the effect on the interface…
The alignment of the frontier orbital energies of an adsorbed molecule with the substrate Fermi level at metal-organic interfaces is a fundamental observable of significant practical importance in nanoscience and beyond. Typical density…
In this paper, a theoretical journey from electronic to magneto-caloric effect has been shown through the magnetic properties of aluminium induced yttrium chromate. The ground state electronic band structure and density of states have been…
Ferroics based on transition-metal (TM) substituted SrTiO$_{3}$ have called much attention as magnetism and/or ferroelectricity can be tuned by using cations substitution and defects, strain and/or oxygen deficiency. C. A. Ross et al.…
We present a novel approach to spin manipulation in atomic-scale nanostructures. Our ab initio calculations clearly demonstrate that it is possible to tune magnetic properties of sub-nanometer structures by adjusting the geometry of the…
Using first-principles calculations based on density functional theory (DFT), we investigate the exchange interaction between a magnetic tip and a magnetic sample which is detected in magnetic exchange force microscopy (MExFM) and also…
A kinetic Monte Carlo (KMC) method is presented to simulate the electrodeposition of a metal on a single crystal surface of the same metal under galvanostatic conditions. This method utilizes the multi-body embedded-atom method (EAM)…
The Monte Carlo method in the canonical ensemble is used to investigate magnetization reversal in amorphous transition metal - rare earth multilayers. Our study is based on a model containing diluted clusters which exhibit an effective…
The magnetization behaviour of the soft Cobalt Ferrite-hard Strontium Ferrite nanocomposite is tuned from the non exchange spring nature to the exchange spring nature, by controlling the particle size of the soft Cobalt Ferrite in the…
We investigate in this paper magnetic properties of the perovskite compound (La0.56Ce0.14)Sr0.30MnO3. The method we use here is Monte Carlo simulation, in which we take into account different kinds of interactions between nearest and…
Ab initio modeling of electrochemical systems is becoming a key tool for understanding and predicting electrochemical behavior. Development and careful benchmarking of computational electrochemical methods are essential to ensure their…