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The possibility to induce long range ferromagnetic order by doping oxides with transition metal ions has become a very exciting challenge in the last decade. Theoretically, it has been claimed that Mn doped ZrO$_2$ could be a very promising…
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…
Density functional theory with local spin density approximation has been used to propose possible room temperature ferromagnetism in N-doped NaCl-type BaO. Pristine BaO is a wide bandgap semiconductor, however, N induces a large density of…
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…
Resistivity, Hall effect, magnetoresistance and DC magnetization were measured in Mn and Zn doped Ba$_{0.5}$K$_{0.5}$Fe$_{2}$As$_{2}$ samples. It is found that the Mn-doping can depress the superconducting transition temperature drastically…
The structural and magnetic properties of transition metal-doped Mn$_3$SnC are studied with an aim to understand the effect of transition metal atom on magnetostructural properties of the antiperovskite compound. The doped…
Using the first-principles density-functional approach, magnetic properties of Mn-, Fe-, Co-, and Ni-doped rutile TiO2 were investigated for two different impurity concentrations (25% and 6.25%). Calculations were performed with the…
The effect of Cr doping with nominal compositions Mn2-xCrxO3 (0 less than equal to x less than equal to 0.10) has been undertaken to investigate its effect on structural, magnetic, dielectric and magnetoelectric properties. The Cr doping…
Room-temperature ferromagnetism has been recently discovered in Co-doped TiO$_2$ rutile. Our $ab$ $initio$ density-functional theory investigations show that the substitutional Co ions incorporated into TiO$_2$ rutile tend to cluster and…
Mn-doped SrTiO_3.0, when synthesized free of impurities, is a paramagnetic insulator with interesting dielectric properties. Since delocalized charge carriers are known to promote ferromagnetism in a large number of systems via diverse…
We investigate the possible stabilization of ferroelectricity in bulk Y2O3-doped hafnia and zirconia. We use density functional theory (DFT) with large random supercells of hafnia and zirconia and study the relative phase stability of the…
Abundant phenomena in CoCr2-xMnxO4 (x = 0 ~ 2) samples such as magnetic compensation, magnetostriction and exchange bias effect have been observed and investigated in this work. A structure transition from cubic to tetragonal symmetry has…
The development of ferromagnetism in Mn-doped Bi2Te3 is characterized through measurements on a series of single crystals with different Mn content. Scanning tunneling microscopy analysis shows that the Mn substitutes on the Bi sites,…
Neutron diffraction and magnetic susceptibility studies show that orthorhombic single-crystals of topological semimetals ${\rm Sr(Mn_{0.9}Cu_{0.1})Sb_2}$ and ${\rm Sr(Mn_{0.9}Zn_{0.1})Sb_2}$ undergo three dimensional C-type…
By studying Fe-doped ZnO pellets and thin films with various x-ray spectroscopic techniques, and complementing this with density functional theory calculations, we find that Fe-doping in bulk ZnO induces isovalent (and isostructural) cation…
Structural and electronic properties of pristine and transition metal doped ZnS monolayer are investigated within the framework of density functional theory. The pristine ZnS monolayer is showing direct band gap of about 2.8 eV. The…
We report spin polarized density functional calculations of ferromagnetic properties of a series of ZnO clusters and solid containing one or two substitutional carbon impurities. We analyze the eigen value spectra, spin densities and…
Undoped and Mn doped ZnO samples with different percentage of Mn content (1 mol%, 2 mol% and 3mol%) were synthesized by a simple solvo-thermal method. We have studied the structural, chemical and optical properties of the samples by using…
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…
Structural and magnetic properties of the doped terbium manganites (Tb,A)MnO3 (A = Gd, Dy and Ho) have been investigated using first-principles calculations and further confirmed by subse- quent experimental studies. Both computational and…