Related papers: MgN: a new promising material for spintronic appli…
We investigate relative stability, structural properties and electronic structure of various modulated martensites of the magnetic shape memory alloy Mn$_{2}$NiGa by means of density functional theory. We observe that the instability in the…
Motivated by the ongoing interest in nitrides as materials for spintronics applications we have studied effects of doping with magnetic transition-metal elements (T=Cr,Mn,Fe,Co and Ni) on the electronic properties of semiconducting scandium…
Neutron spectroscopy measurements reveal short-range spin correlations near and above the ferromagnetic-paramagnetic phase transition in manganite materials of the form La$_{1-x}A_{x}$MnO$_{3}$, including samples with an insulating ground…
Recent predictions suggest that oxides, such as MgO and CaO, could serve as hosts of spin defects with long coherence times and thus be promising materials for quantum applications. However, in most cases specific defects have not yet been…
The electronic structure of the neutral and singly charged Mg vacancy in MgO is investigated using density functional theory. For both defects, semilocal exchange correlation functionals such as the local spin density approximation…
We use neutron powder diffraction to investigate the magnetic and crystalline structure of Cr$_2$GaN. A magnetic phase transition is identified at $T \approx 170$ K, whereas no trace of structural transition is observed down to 6 K.…
Recent high-throughput computational searches have predicted many novel ternary nitride compounds providing new opportunities for materials discovery in under explored phase spaces. Nevertheless, there are hardly any predictions and/or…
A Mn dopant in a III-V semiconductor produces a highly-entangled, coherent triplet ground state not fully captured by single-determinant theories of electron structure. We directly construct an analytic form for its ground-state…
Two-dimensional (2D) materials with nodal-loop band crossing have been attracting great research interest. However, it remains a challenge to find 2D nodal loops that are robust against spin-orbit coupling (SOC) and realized in magnetic…
We study the magnetic properties of metallic GaMnAs. We calculate the effective RKKY interaction between Mn spins using several realistic models for the valence band structure of GaAs. We also study the effect of positional disorder of the…
GdN is a ferromagnetic semiconductor which has seen increasing interest in the preceding decades particularly in the areas of spin- and superconducting- based electronics. Here we report a detailed computational study and optical…
The single crystal elastic constants, polycrystalline elastic moduli and related properties of orthorhombic MgSiN$_{2}$, MgGeN$_{2}$ and MgSnN$_{2}$ have been calculated using density functional theory and compared to the related wurtzite…
We demonstrate a spin diode consisting of a semiconductor free nano-scale Fe/MgO-based double tunnel junction. The device exhibits a near perfect spin-valve effect combined with a strong diode effect. The mechanism consistent with our data…
The structural, electronic, and magnetic properties of (100)-oriented Co$_{2}$MnAl/MgO and Co$_{2}$MnAl/GaAs heterostructures are investigated using plane-wave pseudopotential density functional theory. For the Co$_{2}$MnAl/MgO, CoCo-MgMg,…
MXenes are rapidly emerging two-dimensional (2D) materials with thickness, composition, and functionalization-dependent outstanding properties having applications in diverse fields. To disclose nano-spintronic applications of 2D-double…
The magnetic properties of Mn-doped ZnO semi-conductor have been investigated using the Monte Carlo method within the Ising model. The temperature dependences of the spontaneous magnetization, specific heat and magnetic susceptibility have…
We investigate the structural conditions for metamagnetism in MnP and related materials using Density Functional Theory. A magnetic stability plot is constructed taking into account the two shortest Mn-Mn distances. We find that a…
The study of structural, electronic, magnetic, and elastic properties of new series of semi-Heusler alloys MnNbZ (Z=As, Sb) and FeNbZ (Z=Sn, Pb) has been performed by density functional theory. The magnetic phase and hence the structural…
Based on systematic first-principles density-functional theory (DFT) simulations, we predict that the zigzag GaN nanoribbons (ZGaNNR) can be used both as highly efficient CO detectors as well as spin filters. Our calculations performed both…
In this paper we investigate theoretically the ground state NiAs-type structure of MnAs and we compare the magnetic and structural properties with an hypothetical zincblende structure. A zincblende structure can be obtained, in principle,…