Related papers: Atomistic modeling of functionalized magnetite sur…
The magnetic properties of Nd${}_2$Fe${}_{14}$B (NFB)/transition metal (TM = Fe, Co) multilayer systems are studied on the basis of first-principles density functional calculations. We optimize the model structure under a variety of…
Understanding the atomic structure and energetic stability of ferrite-cementite interfaces is essential for optimizing the mechanical performance of steels, especially under extreme conditions such as those encountered in nuclear fusion…
We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…
The control of magnetization via the application of an electric field, known as magnetoelectric coupling, is among the most fascinating and active research areas today. In addition to fundamental scientific interest, magnetoelectric effects…
We consider a mesoscopic mechanism of the exchange interaction in a system of alternating ferromagnetic/nonmagnetic metallic layers. In the case of small mesoscopic samples the sign and the amplitude of the exchange energy turn out to be…
Representations of atomic orbitals based on Monte-Carlo (MC) approaches are not always correct when using various sets of orthogonal coordinates other than Cartesian coordinates. The analysis proposed here gives elements for a proper use of…
A general consideration is presented for the magnetic interaction at an interface between a perovskite manganite and other transition metal oxides. The latter is specified by the electron number $n$ in the $d_{3z^2-r^2}$ level as…
We present a microscopic model for nanoparticles, of the maghemite ($\gamma $% -Fe$_{2}$O$_{3}$) type, and perform classical Monte Carlo simulations of their magnetic properties. On account of M\"{o}ssbauer spectroscopy and high-field…
Control of magnetism through voltage-driven ionic processes (i.e., magneto-ionics) holds potential for next-generation memories and computing. This stems from its non-volatility, flexibility in adjusting the magnitude and speed of magnetic…
We study the behavior of the magnetization and the magnetic susceptibility of molecular magnets with complex bridging structure. Our computations are based on a post-Hartree-Fock method accounting for the intricate network of interatomic…
In this work, we study the cobalt radical interface obtained by depositing a monolayer of a derivative of the Blatter radical on polycrystalline cobalt. By examining the occupied and unoccupied states at the interface, using soft X-ray…
Multiterminal measurements have typically been employed to examine electronic properties of strongly correlated electronic materials such as transition metal oxides without the influence of contact effects. In contrast, in this work we…
We present a concurrent Monte Carlo (MC) - molecular dynamics (MD) approach to modeling of matter response to excitation of its electronic system. The two methods are combined on-the-fly at each time step in one code, TREKIS-4. The MC model…
A new Markov Chain Monte Carlo method for simulating the dynamics of molecular systems characterized by hard-core interactions is introduced. In contrast to traditional Kinetic Monte Carlo approaches, where the state of the system is…
We report on a systematic study of a number of structurally identical but chemically distinct transition metal oxides in order to determine how the material-specific properties such as the composition and the strain affect the properties at…
Accurate modelling of electrostatic interactions and charge transfer is fundamental to computational chemistry, yet most machine learning interatomic potentials (MLIPs) rely on local atomic descriptors that cannot capture long-range…
The properties of functional oxide heterostructures are strongly influenced by the physics governing their interfaces. Modern deposition techniques allow us to accurately engineer the interface physics through the growth of atomically…
A three-dimensional atomistic Kinetic Monte Carlo model was developed and used to study the interaction between mobile solutes and a migrating interface. While the model was developed with a simplified energetic and topological description,…
We present a computational microscopy analysis (targeted molecular dynamics simulations) of the structure and performance of conductive metal organic framework (MOF) electrodes in supercapacitors with room temperature ionic liquids. The…
Since electronic and magnetic properties of many transition-metal oxides can be efficiently controlled by external factors such as the temperature, pressure, electric or magnetic field, they are regarded as promising materials for various…