Related papers: Atomistic modeling of functionalized magnetite sur…
In nanocomposite magnetic materials the exchange coupling between phases plays a central role in the determination of the extrinsic magnetic properties of the material: coercive field, remanence magnetization. Exchange coupling is therefore…
Electric-field control of magnetism provides a promising route towards ultralow power information storage and sensor technologies. The effects of magneto-ionic motion have so far been prominently featured in the direct modification of…
A simple site-diluted classical XY model is proposed to study the magnetic properties of the ferromagnetic polycrystalline Fe[Se$_2$CN(C$_2$H$_5$)$_2$]$_2$Cl diluted with diamagnetic Zn[S$_2$CN(C$_2$H$_5$)$_2$]$_2$. An extra superexchange…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
The magnetic and chemical structure of metal/oxide interfaces were studied in cobalt/magnetite, $Fe_3O_4$, and cobalt/hematite, ${\alpha}-Fe_2O_3$, epitaxial heterostructures using the comprehensive selection of microscopic and…
Estimates of the exchange interaction parameter (J) between electronic magnetic momenta residing in the d-shells of several divalent first row transition metal ions, and those residing on the [TCNE]$^-$. anion-radicals (TCNE =…
Ferroelectric control of interfacial magnetism has attracted much attention. However, the coupling of these two functionalities has not been understood well at the atomic scale. The lack of scientific progress is mainly due to the limited…
Electronic structure of the manganese oxide solid is studied by the quantum Monte Carlo (QMC) methods. The trial wavefunctions are built using orbitals from unrestricted Hartree-Fock and Density Functional Theory, and the electron-electron…
We present an ab-initio-based effective interaction model (EIM) for the study of magnetism, thermodynamics, and their interplay in body-centered cubic Fe-Co alloys, with Co content from 0 to 70%. The model includes explicitly both spin and…
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…
Metal-organic interfaces determine critical processes in organic electronic devices. The frontier molecular orbitals (highest occupied and lowest unoccupied molecular orbital, HOMO and LUMO) are crucial in determining charge-injection and…
A major challenge in spin-based electronics is reducing power consumption for magnetization switching of ferromagnets, which is being implemented by injecting a large spin-polarized current. The alternative approach is to control the…
Body-centered cubic (bcc) Fe-Mn systems are known to exhibit a complex and atypical magnetic behaviour from both experiments and 0 K electronic-structure calculations, which is due to the half-filled 3d-band of Mn. We propose effective…
Polymer-assisted ion transport underpins both energy storage technologies and emerging neuromorphic computing devices. Efficient modeling of ion migration is essential for understanding the performance of batteries and memristors, but it…
The large interest in chiral magnetic structures for realization of nanoscale magnetic storage or logic devices has necessitated methods which can quantify magnetic interactions at the atomic scale. To overcome the limitations of the…
The metal-insulator transition (MIT) remains among the most thoroughly studied phenomena in solid state physics, but the complexity of the phenomena, which usually involves cooperation of many degrees of freedom including orbitals,…
In this work, we present electronic and magnetic properties of CaMnO3 (CMO) as obtained from ab initio calculations. We identify the preferable magnetic order by means of density functional theory plus Hubbard U calculations and extract the…
We report on resistive switching of memristive electrochemical metallization devices using 3D kinetic Monte Carlo simulations describing the transport of ions through a solid state electrolyte of an Ag/TiO$_{\text{x}}$/Pt thin layer system.…
We report on spin atomistic calculations used to model static and dynamic magnetic properties of inhomogeneous ultrathin iron films. Active magnetic layers in next-generation spintronic devices are becoming so thin that they exhibit some…
We develop a Magnetic Cluster Expansion (MCE) model for binary bcc and fcc Fe-Cr alloys, as well as for fcc Fe-Ni alloys, and apply it to the investigation of magnetic properties of these alloys over a broad interval of concentrations, and…