相关论文: A High-Throughput Search for Stable and Magnetical…
We study interfacial magnetocrystalline anisotropies in various Fe/semiconductor heterostructures by means of first-principles calculations. We find that many of those systems show perpendicular magnetic anisotropy (PMA) with a positive…
Based on first-principles electron structure calculations and employing the frozen-magnon approximation we study the exchange interactions in a series of transition-metal binary alloys crystallizing in the zinc-blende structure and…
New materials are currently sought for use in spintronics applications. Ferromagnetic materials with half metallic properties are valuable in this respect. Here we present the electronic structure and magnetic properties of binary compounds…
We present our findings of a large-scale screening for new synthesizable materials in five M-Sn binaries, M = Na, Ca, Cu, Pd, and Ag. The focus on these systems was motivated by the known richness of M-Sn properties with potential…
Many Heusler compounds possess magnetic properties well-suited for applications as spintronic materials. The pseudo-binary Mn$_{0.5}$Fe$_{0.5}$Ru$_2$Sn, formed as a solid solution of two full Heuslers, has recently been shown to exhibit…
With the motivation of searching for new superconductors in the Mg-B system, we performed ab initio evolutionary searches for all the stable compounds in this binary system in the pressure range of 0-200 GPa. We found previously unknown,…
We have stabilized the {\alpha}-Fe1.6Ga0.4O3 (Ga doped {\alpha}-Fe2O3) system in rhombohedral structure. The system has shown magnetically canted ferromagnetic state and ferroelectric properties at room temperature. In first time, we…
We report on the perpendicular magnetic anisotropy (PMA) behavior of heavy metal (HM)/ Fe alloy/MgO thin film heterostructures after an ultrathin HfO2 passivation layer is inserted between the Fe alloy and the MgO. This is accomplished by…
In this work, we report on an $ab-initio$ computational study of the electronic and magnetic properties of transition metal adatoms on a monolayer of NbSe$_2$. We demonstrate that Cr, Mn, Fe and Co prefer all to sit above the Nb atom, where…
We investigate the magnetocrystalline anisotropy, critical behavior, and magnetocaloric effect in ferromagnetic-layered Cr$_2$Te$_3$. We have studied the critical behavior around the Curie temperature ($T_C$) using various techniques,…
Evolutionary algorithms and the particle swarm optimization method have been used to predict stable and metastable high hydrides of iron between 150-300 GPa that have not been discussed in previous studies. Cmca FeH5, Pmma FeH6 and P2/c…
We show that stable skyrmions with diameters of a few nanometers can emerge in atomic Pd/Fe bilayers on the Rh(111) surface. Based on density functional theory we calculate the exchange and the Dzyaloshinskii-Moriya interaction as well as…
We investigated perpendicular magnetic anisotropy (PMA) and related properties of epitaxial Fe (0.7 nm)/MgAl2O4(001) heterostructures prepared by electron-beam evaporation. Using an optimized structure, we obtained a large PMA energy ~1…
Electronic mechanism in the interplay between ferromagnetism and structure stability of $4f$-$3d$ intermetallics in the main phase of rare-earth permanent magnets is investigated from first principles. We present a case study with an…
Pronounced anisotropy of magnetic properties and complex magnetic order of a new oxi-halide compound Co7(TeO3)4Br6 has been investigated by powder and single crystal neutron diffraction, magnetization and ac susceptibility techniques.…
Understanding the interplay between screening, electronic correlations, and collective excitations is essential for the design of two-dimensional quantum materials. Here, we present a comprehensive first-principles study of more than 60…
A novel stable crystallographic structure is discovered in a variety of ABO3, ABF3 and A2O3 compounds (including materials of geological relevance, prototypes of multiferroics, exhibiting strong spin-orbit effects, etc...), via the use of…
Single crystals of EuPd$_3$Si$_2$ were grown using a high-temperature EuPd-flux method. The material was structurally and chemically characterized by single-crystal x-ray diffraction, powder x-ray diffraction, Laue method and…
Magnetic skyrmions present interesting physics due to their topological nature and hold significant promise for future information technologies. A key barrier to realizing skyrmion devices has been stabilizing these spin structures under…
Magnetic materials often exhibit complex energy landscapes with multiple local minima, each corresponding to a self-consistent electronic structure solution. Finding the global minimum is challenging, and heuristic methods are not always…