Related papers: Ferromagnetic materials in the zinc-blende structu…
The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…
The magnetic phase diagram and the thermodynamic properties of a square lattice containing antiferromagnetically coupled spin-1/2 triangles are studied. A Heisenberg Hamiltonian with three strong intra-triangle exchange coupling constants…
Magnetic refrigeration can provide an environmentally friendly technology to reduce significantly the energy consumption of cooling devices. To retain the sustainability of the device, all parts must be made from abundant materials,…
We systematically investigate the structural, electronic and magnetic properties of Mn$_n$ clusters ($n =$ 2$-$20) within the {\it ab-initio} pseudopotential plane wave method using generalized gradient approximation for the…
Systems with pronounced spin anisotropy play a pivotal role in advancing magnetization switching and spin-wave generation mechanisms, which are fundamental for spintronic technologies. Quasi-van der Waals ferromagnets, particularly…
The helimagnets Cr$_{1/3}M$S$_2$ ($M$ = Nb or Ta) have attracted renewed attention due to the discovery of a chiral soliton lattice (CSL) stabilized in an applied magnetic field, but reports of unusual low-temperature transport and magnetic…
We present calculations of the exchange interactions and Curie temperatures in Cr-based pnictides and chalcogenides of the form CrX with X=As, Sb, S, Se and Te, and the mixed alloys CrAs$_{50}$X$_{50}$ with X=Sb, S, Se, and Te. The…
The link between crystal and electronic structure is crucial for understanding structure-property relations in solid-state chemistry. In particular, it has been instrumental in understanding topological materials, where electrons behave…
In this paper, we systematically investigated the structural and magnetic properties of CrTe by combining particle swarm optimization algorithm and first-principles calculations. With the electronic correlation effect considered, we…
The recent synthesis of the chromium selenide compound LiCrSe$_2$ constitutes a valuable addition to the ensemble of two-dimensional triangular lattice antiferromagnets (2D-TLA). In this work we present the very first comprehensive study of…
As the bulk single-crystal MoN2/ReN2 with a layered structure was successfully synthesized in experiment, transition-metal dinitrides have attracted considerable attention in recent years. Here, we focus on rare-earth-metal (Rem) elements…
This review compiles results of experimental and theoretical studies on thin films and quantum structures of semiconductors with randomly distributed Mn ions, which exhibit spintronic functionalities associated with collective ferromagnetic…
Polycrystalline samples of Sr2Mn2CuAs2O2, Sr2Mn3As2O2, and Sr2Zn2MnAs2O2 were synthesized. Their temperature- and applied magnetic field-dependent structural, transport, thermal, and magnetic properties were characterized by means of x-ray…
The total energy of the transverse spin-spiral wave as a function of the wave vector for all 3$d$ transition metal atomic chains has been calculated within {\it ab initio} density functional theory with generalized gradient approximation.…
The magnetic, thermal and transport properties as well as electronic band structure of MnPtSi are reported. MnPtSi is a metal that undergoes a ferromagnetic transition at $T_{\mathrm{C}}=340$(1) K and a spin-reorientation transition at…
Based on the different covalent versus ionic chemical bonding and isoelectronic rutile CrO2, CrNF is proposed starting from ordered rutile derivative structures subjected to full geometry optimizations. The ground state structure defined…
The spin-polarized electronic structure and half-metallicity of zigzag graphene nanoribbons (ZGNRs) with asymmetric edge terminations are investigated by using first principles calculations. It is found that compared with symmetric…
The two-dimensional character of van der Waals magnets allows for efficient control of their properties via proximity effects and electrical stimuli, making them promising candidates for application in spin-electronics. We use…
First principles calculations are performed to investigate the thermodynamical stability, dynamical, mechanical, electronic and magnetic properties of CrTiCoZ (Z= Al/Si) novel quaternary Heusler alloys. Y-type III atomic configuration is…
Contrary to prior calculations, the Ni-rich ordered structures of the Cr-Ni alloy system are found to be antiferromagnetic under semi-local density-functional theory. The optimization of local magnetic moments significantly increases the…