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We present the self-interaction corrected local spin density (SIC-LSD) electronic structure and total energy calculations, leading also to valencies of the ground state configurations, for the half-metallic double perovskites such as…
The extensive experimental and computational search for multifunctional materials has resulted in the development of semiconductor and oxide systems, such as (Ga,Mn)N, (Zn,Cr)Te, and HfO2, which exhibit surprisingly stable ferromagnetic…
First-principles based on density functional theory is used to study the phase stability, elastic, magnetic, and electronic properties of cubic (c)-Fe$_4$C. Our results show that c-Fe$_{4}$C has a ferromagnetic (FM) ground state structure…
Half-metals, featuring ideal 100\% spin polarization, are widely regarded as key materials for spintronic and quantum technologies; however, the half-metallic state is intrinsically fragile, as it relies on a delicate balance of exchange…
In this report, structural, electronic, magnetic and transport properties of quaternary Heusler alloys CoRuMnGe and CoRuVZ (Z = Al, Ga) are investigated. All the three alloys are found to crystallize in cubic structure. CoRuMnGe exhibits…
We consider theoretically the possibility of coexisting ferroelectric and metallic altermagnetic order, which has recently been predicted in insulating and semiconducting systems via ab initio calculations. Solving self-consistently a…
The electronic structure and magnetic properties of CrSb$_2$ have been investigated by ab-initio calculations with an emphasis on the role of the magnetic structure for the ground state. The influence of correlation effects has been…
The Slater-Pauling rule states that L21 Heusler compounds with 24 valence electrons do never exhibit a total spin magnetic moment. In case of strongly localized magnetic moments at one of the atoms (here Mn) they will exhibit a fully…
We present a detailed analysis of the results of our numerical study of the crystal and electronic structure of the room temperature organometallic ferrimagnet of general composition V(TCNE)$_{x}$ with $% x\approx 2$. The results of 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…
We have synthesized single crystals of CeZnAl$_3$, which is a new member of the family of the Ce-based intermetallics Ce$TX_3$ ($T$ = transition metal, $X$= Si, Ge, Al), crystallizing in the non-centrosymmetric tetragonal BaNiSn$_3$-type…
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 recently discovered (Rb,Cs)EuFe4As4 compounds exhibit an unusual combination of superconductivity (Tc = 35 K) and ferromagnetism (Tm = 15 K). We have performed a series of x-ray diffraction, ac magnetic susceptibility, dc magnetization,…
The Cr2Ge2Te6 (CGT) compound is an intrinsic ferromagnetic material with a van der Waals layered structure that shows great promise in spintronics applications. In this work, we investigated the edge effect in the formation of CGT…
We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires ($CP-M$) composed of cyclopentadienyl (CP) rings and 3d transition metal atoms (M=Ti to Ni) using first-principles techniques. We…
We report the experimental and theoretical studies of a magnetic topological nodal line semimetal candidate HoSbTe. Single crystals of HoSbTe are grown from Sb flux, crystallizing in a tetragonal layered structure (space group: P4/nmm,…
Magnetic structures of the noncentrosymmetric magnet Sr$_2$MnSi$_2$O$_7$ were examined through neutron diffraction for powder and single-crystalline samples, as well as magnetometry measurements. All allowed magnetic structures under the…
We present muon spin rotation and relaxation ($\mu$SR) results for chalcogenide spinels CuCr$_2$X$_4$ with X= S and Se. Both compounds are known as ferromagnetic metals with high Curie temperatures. Our $\mu$SR and magnetization data show…
The $\mathrm{KV_2Se_2O}$, $\mathrm{Rb_{1-\delta}V_2Te_2O}$ and $\mathrm{Cs_{1-\delta}V_2Te_2O}$ are experimentally confirmed to adopt either C-type or G-type antiferromagnetic configuration, corresponding to apparent or hidden…
Recently, unconventional antiferromagnets that enable the splitting of electronic spins have been theoretically proposed and experimentally realized, where the magnetic sublattices containing moments pointing at different directions are…