相关论文: Magnetism in Cr-doped ZnS: Density-functional theo…

The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…

We study the electronic structure and magnetism of 25% Mn substituted cubic Zirconia (ZrO2) with several homogeneous and heterogeneous doping profiles using density-functional theory calculations. We find that all doping profiles show…

Using the first-principles density-functional theory plan-wave pseudopotential method, we investigate the structure and magnetism in 25% Mn substitutive and interstitial doped monoclinic, tetragonal and cubic ZrO2 systematically. Our…

We have performed x-ray absorption spectroscopy (XAS) and x-ray magnetic circular dichroism (XMCD) studies of the diluted ferromagnetic semiconductor Zn$_{1-\textit{x}}$Cr$_\textit{x}$Te doped with iodine (I) or nitrogen (N), corresponding…

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…

The prototypical diluted magnetic semiconductor Cd1-xMnxTe is a spin glass (x<0.6) or an antiferromagnet (x>0.6), but becomes ferromagnetic upon doping with a small amount of Cr atoms substituting for Mn. In order to investigate the origin…

Otherwise antiferromagnetic chromium is shown to couple ferromagnetically when doped into GaN irrespective of whether the host is a crystal or a cluster. The results on the doped clusters and crystals are obtained from density functional…

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…

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$_{\mathrm int}$…

Magnetic semiconductors are at the core of recent spintronics research endeavors. Chemically doped II-VI diluted magnetic semiconductors, such as (Zn$_{1-x}$Cr$_{x}$)Te, provide promising platform in this quest. However, a detailed…

Six half-metallic ferromagnets X0.75Y0.25C (X=Si, Ge, Sn and Y =Ca and Sr) with zinc-blende structure, resulting from alkaline-earth (Ca, Sr) substitution for X, are predicted based on the density functional theory. The calculated total…

The role of Cr incorporation into the ZnO were probed through investigations into the structural, optical and magnetic properties. Zn1-xCrxO with x = 0, 0.01, 0.03 and 0.05, nanoparticles were prepared by solution combustion method. Powder…

The study particularly focuses on the effect of the Cr co-doping on the structural, optical and magnetic properties of Zn0.99Fe0.01O. Zn0.99-xFe0.01CrxO (x =0, 0.01, 0.03 and 0.05) nanoparticles. Powder x-ray diffraction (XRD) analysis…

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,…

Using the accurate first-principle method within density-functional theory, we systematically study CrSb in the zincblende (zb) structure. The zb CrSb is predicted of robust half-metallic ferromagnetism (HMFM) with a magnetic moment of…

We present a comprehensive study of the energetics and magnetic properties of ZnO clusters doped with 3d transition metals (TM) using ab initio density functional calculations in the framework of generalized gradient approximation + Hubbard…

We report on a theoretical study of the electronic, optical and magneto-optical properties of digital ferromagnetic hetero-structures based on $Mn$ $\delta$--doped $GaAs$. We consider different structures corresponding to $Mn$ contents…

Conventional magnetism occurs in systems which contain transition metals or rare earth ions with partially filled $d$ or $f$ shells. It is theoretically predicted that compounds of groups IA and IIA with IV and V, in some structural phases,…

Studies of Cr-doped III-V nitrides, dilute magnetic alloys, in the zinc-blende crystal structure are presented. The objective of the work is to investigate half-metallicity in Al(0.75)Cr(0.25)N, Ga(0.75)Cr(0.25)N and In(0.75)Cr(0.25)N for…

We present neutron diffraction measurements on single crystal samples of non-superconducting Ba(Fe1-xCrx)2As2 as a function of Cr-doping for 0<=x<=0.47. The average SDW moment is independent of concentration for x<=0.2 and decreases rapidly…