Related papers: Electronic properties of magnetic semiconductor $\…
The band structure of alfa-(Per)2M(mnt)2, leads to a description of these materials as nearly perfectly one dimensional conductors. The conduction is mainly along the stacking direction of the partially oxidized perylene molecules,…
Structure-property relationships have always been guiding principles in discovering new materials. Here we explore the relationships to discover novel two-dimensional (2D) materials with the goal of identifying 2D magnetic semiconductors…
By calculating the spectral density of states in the ferromagnetic (FM) ground state and in the high temperature paramagnetic (PM) phase we provide the first concise study of finite temperature effects on the electronic structure of the…
We study the properties of ThCr$_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…
Recent neutron scattering experiments on V2O3 show that the magnetic fluctuations on the metallic side of the antiferromagnetic metal-insulator transition are not related to the spin structure of the insulator, but rather to the…
The structural, electronic and optical properties of nearly ferromagnetic compound HfZn2 have been studied using ab-initio technique. We have carried out the plane-wave pseudopotential approach within the framework of the first-principles…
We employ Faraday and Kerr effect spectroscopy in the infrared range to investigate the electronic structure of Ga1-xMnxAs near the Fermi energy. The band structure of this archetypical dilute-moment ferromagnetic semiconductor has been a…
In view of the recent experimental reports of unexpected ferromagnetism in HfO$_{2}$ thin films, we carried out first principles investigations looking for magnetic order possibly brought about by the presence of small concentrations of…
Electronic structure and magnetic properties for iron-selenide KFe$_2$Se$_2$ are studied by first-principles calculations. The ground state is stripe-like antiferromagnetic with calculated 2.26 $\mu_B$ magnetic moment on Fe atoms; and the…
Electronic structure of single crystalline Ba(Zn$_{0.875}$Mn$_{0.125}$)$_{2}$As$_{2}$, parent compound of the recently founded high-temperature ferromagnetic semiconductor, was studied by high-resolution photoemission spectroscopy (ARPES).…
Using first principles calculations within DFT based on the full potential APW+lo method, we calculated the electronic and magnetic structures for the ferromagnetic and antiferromagnetic states of La2MnNiO6 and analyzed the site projected…
This study investigates the novelty of the crystalline and electronic structure of (Mg,Ti)-doped ZnO and the co-doped Zn1-x-yMgxTiyO structures using Gaussian and plane-wave basis sets, as implemented in the CP2K code. The goal of…
The electronic structure of the ferroelectric crystal, NaNO$_2$, is studied by means of first-principles, local density calculations. Our ab-initio, non-relativistic calculations employed a local density functional approximation (LDA)…
Point defects in Ga- and Al-doped ZnO thin films are studied by means of first principles electronic structure calculations. Candidate defects are identified to explain recently observed differences in electrical and spectroscopical…
We investigate the many-body effects of a magnetic adatom in ferromagnetic graphene by using the numerical renormalization group method. The nontrivial band dispersion of ferromagnetic graphene gives rise to interesting Kondo physics…
The possibility of half-metallic antiferromagnetism, a special case of ferrimagnetism with a compensated magnetization, in the diluted magnetic semiconductors is highlighted on the basis of the first principles electronic structure…
We present state-of-the-art electronic structure calculations for the Co$_2$MnSn full-Heusler alloy. We show that in its bulk form it is a half-metallic ferromagnet with the Fermi level being located within a tiny gap of the minority-spin…
Layered indium selenides ($In_{2}Se_{3}$) have recently been discovered to host robust out-of-plane and in-plane ferroelectricity in the $\alpha$ and $\beta$' phases, respectively. In this work, we utilise angle-resolved photoelectron…
We report electronic band structure calculations for Sr$_{4}$Ru$_{3}$O$_{10}$ that displays both ferromagnetic and metamagnetic behavior. The density functional calculations find the ground state to be ferromagnetic in agreement with the…
Room-temperature ferromagnetism (RTFM) exhibited by nanostructured two-dimensional semiconductors for spintronics applications is a fascinating area of research. The present work reports on the correlation between the electronic structure…