Related papers: Electronic structure and magnetism in doped semico…
The prediction of ultra-low magnetic damping in Co 2 MnZ Heusler half-metal thin-film magnets is explored in this study and the damping response is shown to be linked to the underlying electronic properties. By substituting the Z elements…
We present a unified band structure model to explain magnetic ordering in Mn-doped semiconductors. This model is based on the $p$-$d$ and $d$-$d$ level repulsions between the Mn ions and host elements and can successfully explain magnetic…
Density functional calculations are used to investigate the doping dependence of the electronic structure and magnetic properties in hexagonal Na$_x$CoO$_2$. The electronic structure is found to be highly two dimensional, even without…
Magnetic and electronic transport properties of Co$_2$MnZ (Z = Al, Ga, Ge, Si, Sn) Heusler alloys were experimentally investigated. Electrical resistivity, in the temperature range from 4.2 to 300 K, as well as field dependences of the Hall…
We present a systematic study of the electronic and magnetic properties of two-dimensional ordered alloys, consisting of two representative hosts (MnPS$_3$ and NiPS$_3$) of transition metal phosphorus trichalcogenides doped with $3d$…
We study the properties of ThCr$_2$Si$_2$ structure BaMn$_2$As$_2$ and BaMn$_2$Sb$_2$ using density functional calculations of the electronic and magnetic as well experimental measurements on single crystal samples of BaMn$_2$As$_2$. These…
We report $^{59}$Co, $^{93}$Nb, and $^{121}$Sb nuclear magnetic resonance (NMR) measurements combined with density functional theory (DFT) calculations on a series of half-Heusler semiconductors, including NbCoSn, ZrCoSb, TaFeSb and NbFeSb,…
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…
Half-Heusler and Heusler compounds have been of great interest for several decades for thermoelectric, magnetic, half-metallic and many other interesting properties. Among these systems, Zr-Ni-Sn compounds are interesting thermoelectrics…
In this article, we examine the structure and the electronic, optical, and magnetic properties of ZnTe before and after doping with the transition metal Mn. The ab initio calculations of this compound were performed using the full potential…
The search for high-performance spintronic materials motivates the exploration of Heusler alloys with unconventional electronic properties. Using density functional theory with Hubbard correction (DFT+$U$, $U = 4$ eV), we investigate…
Recently, diluted Magnetic Semiconductors (DMS) doped with a small concentration of magnetic impurities, especially DMS doped with transition metal, inducing ferromagnetic DMSs have attracted a great interest. Using the Monte Carlo method…
Semiconducting two-dimensional (2D) antiferromagnetic (AFM) transition-metal thiophosphates (MPS3) offer promising opportunities for spintronic applications due to their highly tunable electronic properties. While alloying and intercalation…
A number of transition-metal (TM) doped group-IV semiconductors, R$_{x}$Y$_{1-x}$ (R=Cr, Mn and Fe; Y=Si, Ge), have been studied by the first principles calculations. The obtained results show that antiferromagnetic (AFM) order is…
We present a theoretical study of (Ga,Mn)(As,C) diluted magnetic semiconductors with high C acceptor density that combines insights from phenomenological model and microscopic approaches. A tight-binding coherent potential approximation is…
We report density functional calculations of the electronic structure, Fermi surface, phonon spectrum, magnetism and electron-phonon coupling for the superconducting phase FeSe, as well as the related compounds FeS and FeTe. We find that…
A bulk diluted magnetic semiconductor was found in the K and Mn co-doped BaCd2As2 system. Different from recently reported tetragonal ThCr2Si2-structured II-II-V based(Ba,K)(Zn,Mn)2As2, the Ba1-yKyCd2-xMnxAs2 system has a hexagonal…
This paper is a brief review of our recent studies concerning on magnetism and electronic states of lattice systems with Hund coupling. First we examined the effectiveness of the Hund coupling in realizing ferromagnetism in the doubly…
We here study electronic structure and magnetic properties of bcc Co$_{x}$Fe$_{1-x}$, Cr$_{x}$Fe$_{1-x}$ and Mn$_{x}$Fe$_{1-x}$ in their ferromagnetic phases using Augmented Space Recursion technique coupled with tight-binding linearized…
We study the electronic state of the doped Mott-Hubbard insulator within Dynamical Mean Field Theory. The evolution of the finite temperature spectral functions as a function of doping show large redistributions of spectral weight in both…