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We use density-functional theoretical methods to examine the recent prediction, based on a mean-field solution of the Zener model, that diamond doped by Mn (with spin S=5/2) would be a dilute magnetic semiconductor that remains…
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…
The crystal structure, electronic and magnetic properties of the new full-Heusler compounds Zr2MnZ (Z=Al, Ga, In), were studied within the Density Functional Theory (DFT) framework. The materials exhibit unique properties that connect 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…
Recently theoretical works predict that some semiconductors (e.g. ZnO) doped with magnetic ions are diluted magnetic semiconductors (DMS). In DMS magnetic ions substitute cation sites of the host semiconductor and are coupled by free…
Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
The half-metallic properties of a new and promising full-Heusler compound, Zr2CoSn, are investigated by means of ab initio calculations within the Density Functional Theory framework. The ferromagnetic ordered Hg2CuTi-type crystal structure…
We have studied the influence of intrinsic and extrinsic defects in the magnetic and electrical transport properties of Co-doped ZnO thin films. X ray absorption measurements show that Co substitute Zn in the ZnO structure and it is in the…
A review of new developments in theoretical and experimental electronic structure investigations of half-metallic ferromagnets (HMF) is presented. Being semiconductors for one spin projection and metals for another ones, these substances…
We present results based on local spin density calculations of a computational search for half-metallic (HM) antiferromagnetic (AFM) materials within the class of double perovskite structure oxides LaM'M''O3 that incorporate open shell 3d…
We present results of a combined density functional and many-body calculations for the electronic and magnetic properties of the defect-free digital ferromagnetic heterostructures obtained by doping GaAs with Cr and Mn. While local density…
Diluted magnetic semiconductors (DMSs), in which magnetic elements are substituted for a small fraction of host elements in a semiconductor lattice, can become ferromagnetic when doped. In this article we discuss the physics of DMS…
Using density functional theory (DFT), this work explores barium zirconate doped with nitrogen. In addition, we used density functional theory (DFT) to study the BaZrO$_3$'s electrical, optical, and structural properties, and we found that…
Diluted magnetic semiconductors (DMS) have received much attention due to its potential applications to spintronics devices. A prototypical system (Ga,Mn)As has been widely studied since 1990s. The simultaneous spin and charge doping via…
Half-metallic ferromagnetic full-Heusler alloys containing Co and Mn, having the formula Co$_2$MnZ where Z a sp element, are among the most studied Heusler alloys due to their stable ferromagnetism and the high Curie temperatures which they…
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…
Potentially superhard $W_{1-x}Zr_xB_2$ polymorph hP6-P6$_3$/mmc-$WB_2$ with zirconium doping in the range of x=0.0-0.25 was thoroughly analyzed within the framework of first-principles density functional theory from the structural and…
We use muon spin relaxation (muSR) to investigate the magnetic properties of a bulk form diluted ferromagnetic semiconductor (DFS) Li1.15(Zn0.9Mn0.1)P with T_C ~ 22 K. MuSR results confirm the gradual development of ferromagnetic ordering…
Zn1-xRxO (R = Li, Mg, Cr, Mn, Fe and Cd) were obtained by using co-precipitation synthesis technique with constant weight percent of 3% from R ions. The phase composition, crystal structure, morphology, Density Functional Theory (DFT), and,…