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We explore the behavior of periodic arrays of magnetic nanowires by micromagnetic simulations using the Nmag modeling package. A large number of modeling studies on such arrays of nanowires have been performed using finite size models. We…
We propose a concept of half-semiconductor antiferromagnets in which both spin-polarized valence and conduction bands belong to the same spin channel with completely compensated spontaneous magnetization. Using density functional theory…
We predict intrinsic half-metallicity in armchair boron nitride nanoribbons (ABNNRs) via edge fluorination. The stability, electronic and magnetic properties of bare and edge fluorinated ABNNRs have been systematically analyzed by means of…
Electrical current can be completely spin polarized in a class of materials known as half-metals, as a result of the coexistence of metallic nature for electrons with one spin orientation and insulating for electrons with the other. Such…
We analyze in this article the magneto-resistance ratio of finite and infinite iridium and platinum chains. Our calculations, that are based on a combination of non equilibrium Green function techniques and density functional theory,…
We investigated the electronic and magnetic properties of a series of zinc-blend II-V compounds by carrying out density-functional-theory calculations including spin-orbit couplings. Contrary to the case of CaN and CaP, the half-metallic…
Magnetic skyrmions $-$ localized chiral spin structures $-$ show great promise for spintronic applications. The recent discovery of two-dimensional (2D) magnetic materials opened new opportunities for exploring such topological spin…
Classical density-functional theory is employed to study finite-temperature trends in the relative stabilities of one-component quasicrystals interacting via effective metallic pair potentials derived from pseudopotential theory. Comparing…
A computation methodology based on ab initio evolutionary algorithms and the spin-polarized density functional theory was developed to predict two-dimensional (2D) magnetic materials. Its application to a model system borophene reveals an…
In this article, we present our results on bilayers assembled upon strategic placement of Cd$_6$Se$_6$ clusters. These bilayers are studied for their stability and electronic structure with the help of density functional theory and are…
A combination of classical density-functional theory and thermodynamic perturbation theory is applied to a survey of finite-temperature trends in the relative stabilities of one-component crystals and quasicrystals interacting via effective…
Using density functional theory, we predict half-metallicity in edge hydrogenated armchair boron nitride nanoribbons (ABNNRs). The predicted spin polarization is analyzed in detail by calculating electronic and magnetic properties of these…
The search for new materials is a very intense task in many technological areas. In 2015, a new variant of graphene was proposed, the pentagraphene, which was followed by the propose of a pentagonal boron nitride structure called…
Composite oxides have been indeed proved to be valuable materials in optoelectronic applications. The combination of indium oxide and gallium oxide and other materials can lead to enhanced optical and electronic properties, making them…
In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package.…
Device concepts in semiconductor spintronics make long spin lifetimes desirable, and the requirements put on spin control by schemes of quantum information processing are even more demanding. Unfortunately, due to spin-orbit coupling…
A multitude of observed boron-based materials have outstanding superconducting, mechanical, and refractory properties. Yet, the structure, the composition, and the very existence of some reported metal boride (M-B) compounds have been a…
Spin-polarized first-principles calculations have been performed on zigzag Boron-Nitride Nanoribbons (z-BNNRs) with lines of alternating fused pentagon (P) and heptagon (H) rings (Pentagon-Heptagon-line-defect) at single edge as well as at…
Large spin systems can exhibit unconventional types of magnetic ordering different from the ferromagnetic or N\'eel-like antiferromagnetic order commonly found in spin 1/2 systems. Spin-nematic phases, for instance, do not break…
All-electric-controlled nonvolatile spin field-effect transistors (SFETs) based on two-dimensional (2D) multiferroic van der Waals (vdW) heterostructures hold great promise for advanced spintronics applications. However, their performance…