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We present a systematic study of transport and thermodynamic properties of the Laves phase system Nb$_{1-y}$Fe$_{2+y}$. Our measurements confirm that Fe-rich samples, as well as those rich in Nb (for $\mid y\mid\geq 0.02$), show bulk…
Based on density functional theory the noncentrosymmetric superconductor Mo_3Al_2C in its well established {\beta}-Mn type ($P4_{1}32$) crystal structure is investigated. In particular, its thermodynamical and dynamical stabilities are…
Single phase Mn doped (2 at %) ZnO samples have been synthesized by solid-state reaction technique. Before the final sintering at 500 C, the mixed powders have been milled for different milling periods (6, 24, 48 and 96 hours). The grain…
The effects of Li doping in MgH$_2$ on H-diffusion process are investigated, using first-principles calculations. We have identified two key effects: (1) The concentration of H vacancy in the $+1$ charge state (V$_H^{+1}$) can increase by…
Neutron diffraction and magnetic susceptibility studies show that orthorhombic single-crystals of topological semimetals ${\rm Sr(Mn_{0.9}Cu_{0.1})Sb_2}$ and ${\rm Sr(Mn_{0.9}Zn_{0.1})Sb_2}$ undergo three dimensional C-type…
Layered materials that exhibit magnetic ordering in their pristine form are very rare. Several standard approaches, such as adsorption of atoms, introduction of point defects, and edge engineering, have been developed to induce magnetism in…
Cubic Half-Heusler Cu$_{1-x}$Co$_x$MnSb (0 $\leq$ $x$ $\leq$ 0.1) compounds have been investigated both experimentally and theoretically for their magnetic, transport and electronic properties in search of possible half metallic…
Using ab initio methods based on density functional theory, the electronic and magnetic structure of layered hexagonal NbSe$_{2}$ is studied. In the case of single-layer NbSe$_{2}$ it is found that, for all the functionals considered, the…
Electron-doped Sr(Co{1-x}Ni{x})2As2 single crystals with compositions x = 0 to 0.9 were grown out of self-flux and SrNi2As2 single crystals out of Bi flux. The crystals were characterized using single-crystal x-ray diffraction (XRD),…
Mn doping of group-IV semiconductors (Si/Ge) is achieved by embedding a thin Mn-film as a {\delta}-doped layer in group-IV matrix. The Mn-layer consists of a dense layer of monoatomic Mn-wires, which are oriented perpendicular to the…
A density functional theory of ferromagnetism in heterostructures of compound semiconductors doped with magnetic impurities is presented. The variable functions in the density functional theory are the charge and spin densities of the…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
High Curie temperature of 900 K has been reported in Cr-doped AlN diluted magnetic semiconductors prepared by various methods, which is exciting for spintronic applications. It is believed that N defects play important roles in achieving…
We report the discovery of a new diluted magnetic semiconductor, Li(Zn,Mn)P, in which charge and spin are introduced independently via lithium off-stoichiometry and the isovalent substitution of Mn2+ for Zn2+, respectively. Isostructural to…
II-oxide and III-nitride semiconductors doped by nonmagnetic 2p light elements are investigated as potential dilute magnetic semiconductors (DMS). Based on our first-principle calculations, nitrogen doped ZnO, carbon doped ZnO, and carbon…
Li$_{4}$BN$_{3}$H$_{10}$ is of great interest for hydrogen storage and for lithium-ion battery solid electrolytes because of its high hydrogen content and high lithium-ion conductivity, respectively. The practical hydrogen storage…
Magnetization, nuclear magnetic resonance, high-resolution x-ray diffraction and magnetic field-dependent neutron diffraction measurements reveal a novel magnetic ground state of Ba{0.60}K{0.40}Mn2As2 in which itinerant ferromagnetism (FM)…
Magnetotransport in chaotic quantum dots at low magnetic fields is investigated by means of a tight binding Hamiltonian on L x L clusters of the square lattice. Chaoticity is induced by introducing L bulk vacancies. The dependence of weak…
MnBi$_2$Te$_4$ (MBT) materials are promising antiferromagnetic topological insulators where field driven ferromagnetism is predicted to cause a transition between axion insulator and Weyl semimetallic states. However, the presence of…
The magnetic properties of dilute Li$_2$(Li$_{1-x}$Fe$_x$)N with $x \sim 0.001$ are dominated by the spin of single, isolated Fe atoms. Below $T = 10$ K the spin-relaxation times become temperature-independent indicating a crossover from…