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Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
The structure and the magnetic properties of layered Li3Cu2SbO6 are investigated by powder X-ray diffraction, static susceptibility, and electron spin resonance studies up to 330 GHz. The XRD data experimentally verify the space group C2/m…
Strongly interacting one-dimensional (1D) Bose-Fermi mixtures form a tunable XXZ spin chain. Within the spin-chain model developed here, all properties of these systems can be calculated from states representing the ordering of the bosons…
The discovery of two-dimensional (2D) magnets has opened up new possibilities for miniaturizing spintronic devices to the monolayer limit. 2D half-metals, capable of conducting fully spin-polarized currents when spin-orbit coupling is…
Integration of magneto-electric and spintronic sensors presents a massive potential for advancing flexible and wearable technology. Magnetic nanowires are core components for building such devices, and therefore it important to realize…
We perform density functional calculations on one-dimensional zigzag edge graphene nano-ribbons (ZGNRs) of different widths, with and without edge doping including semi-local exchange-correlations. Our study reveals that, although the…
The electronic structure and conductance of substitutionally edge-doped zigzag silicene nanoribbons (ZSiNRs) are investigated using the nonequilibrium Green's function method combined with the density functional theory. Two-probe systems of…
The size-dependent electronic, structural, magnetic and vibrational properties of small pure cop- per and silver clusters and their alloys with one and two palladium atoms are studied by using full-potential all-electron density functional…
Trigonal zigzag graphene nanodisk exhibits magnetism whose spin is proportional to the edge length of the nanodisk. Its spin can be designed from 1/2 to a huge value. The spins form a quasiferromagnet, which has intermediate properties…
An antiferromagnetic insulating state has been found in the zigzag phosphorene nanoribbons (ZPNRs) from a comprehensive density functional theory calculations. Comparing with other one-dimensional systems, the magnetism in ZPNRs display…
We have investigated structure and properties of small metal clusters using all-electron ab initio theoretical methods based on the Hartree-Fock approximation and density functional theory, perturbation theory and compared results of our…
Based on the refined crystal structure comprised of columns of 3*4 planar blocks of NbO6 octahedra and first principles electronic structure methods, we find that orthorhombic (o)-Nb$_{12}$O$_{29}$ introduces a new class of transition metal…
The total energy of a quasi-one-dimensional electron system is calculated using density functional theory. It is shown that spontaneous ferromagnetic state in quantum wire occurs at low one-dimensional electron density. The critical…
Spin-hosting graphene nanostructures are promising metal-free systems for elementary quantum spintronic devices. Conventionally, spins are protected from quenching by electronic bandgaps, which also hinder electronic access to their quantum…
The experimental observation of the Dirac fermion states in $\beta_{12}$-borophene sheets and the discovery of their novel topological properties properties have made them a promising candidate for spintronic applications. Here, by…
We derive general closed-form analytical expressions for the finite-energy one- and two-electron spectral-weight distributions of an one-dimensional correlated metal with on-site electronic repulsion. Our results also provide general…
We study one dimensional wires with spin-orbit coupling. We show that in the presence of Zeeman field and strong electron-electron interaction a clean wire may form fractional helical liquid states with phenomenology similar to fractional…
We report a first-principles electronic-structure calculation on C and BN hybrid zigzag nanoribbons. We find that half-metallicity can arise in the hybrid nanoribbons even though stand-alone C or BN nanoribbon possesses a finite band gap.…
During the past years there has been renewed interest in the wide-bandgap II-VI semiconductor ZnO, triggered by promising prospects for spintronic applications. First, ferromagnetism was predicted for dilute magnetic doping. In…
The realization of the stable structure of Heusler compounds and the study of different properties is an important step for their potential application in spintronics and magnetoelectronic devices. In this paper, using the plane-wave…