Related papers: A first principles study of wurtzite-structure MnO
Most previous investigations have shown that the surface of a ferromagnetic material may have antiferromagnetic tendencies. However, experimentally the opposite effect has been recently observed: ferromagnetism appears in some nano-sized…
Density-functional calculations are used to study various plausible structures of the wurtzite InN $(0001)$ and $(000{\bar 1})$ surfaces. These structures include the unreconstructed surfaces, surfaces with monolayers of In or N, several…
Prediction of properties from composition is a fundamental goal of materials science and can greatly accelerate development of functional materials. It is particularly relevant for ferroelectric perovskite solid solutions where…
With a combined ab initio density functional and model Hamiltonian approach we establish that in the recently discovered multiferroic phase of the manganite Sr$_{1/2}$Ba$_{1/2}$MnO$_{3}$ the polar distortion of Mn and O ions is stabilized…
First principles density functional theory based calculations have been carried out to predict the effects of Mn replacement by Fe and Cr on electronic as well as magnetic properties of Pt$_{2}$MnGa as well as Ni$_{2}$MnGa. All the…
We have studied the atomic and magnetic structure of the dilute ferromagnetic semiconductor system (Ba,K)(Zn,Mn)$_2$As$_2$ through atomic and magnetic pair distribution function analysis of temperature-dependent x-ray and neutron total…
Single phase Mn doped (2 at %) ZnO samples have been synthesized by solid-state reaction technique. Before the final sintering at 500 C, the mixed powders have been milled for different milling periods (6, 24, 48 and 96 hours). The grain…
The electronic structure and magnetic coupling properties of rare-earth metals (Gd, Nd) doped ZnO have been investigated using first-principles methods. We show that the magnetic coupling between Gd or Nd ions in the nearest neighbor sites…
The discovery of materials that simultaneously host different phases of matter has often initially confounded, but ultimately enhanced, our basic understanding of the coexisting types of order. The associated intellectual challenges,…
We use neutron scattering to study the spin and charge/orbital ordering (CO-OO) in the nearly half-doped perovskite manganite $Pr_{0.55}(Ca_{0.8}Sr_{0.2})_{0.45}MnO_3$ (PCSMO). On cooling from room temperature, PCSMO first enters into a…
We present a comprehensive experimental study of magnetization and magnetocaloric effect (MCE) in double perovskite (DP) materials $R_2$NiMnO$_6$ with $R =$ Pr, Nd, Sm, Gd, Tb, and Dy. While a paramagnetic to ferromagnetic transition, with…
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…
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,…
Density functional theory calculations have been performed for the structural, electronic, magnetic and ferroelectric properties of a mixed-valence Fe(II)-Fe(III) formate framework [NH$_2$(CH$_3$)$_2$][Fe$^{\rm III}$Fe$^{\rm II}$(HCOO)$_6$]…
Recent experiments of the quasi-one-dimensional spin-1/2 antiferromagnet Copper Benzoate established the existence of a magnetic field induced gap. The observed neutron scattering intensity exhibits resolution limited peaks at both the…
We present results from ab initio calculations based on density functional theory for bismuth-based double perovskite Bi2MnTiO6. Using total energy calculation with stress and force minimization we have predicted the equilibrium crystal…
First-principles calculations based on density functional theory have been carried out to understand the mechanism of fabricating As-doped p-type ZnO semiconductors. It has been confirmed that AsZn-2VZn complex is the most plausible…
Alloying effects by T=Mn,Co,Ni-substitution on FeS$_2$ have been investigated using density-functional calculations. The ferromagnetic alloys Fe$_{1-x}$T$_x$S$_2$ have been investigated for concentrations…
Here we report on detailed studies of the magnetic properties of the wurtzite (Ga,Mn)As cylindrical shells. Ga$_{0.94}$Mn$_{0.06}$As shells have been grown by molecular beam epitaxy at low temperature as a part of multishell cylinders…
The dielectric properties and phase grouping of Rare earth Neodymium Zinc Titanate (NZT) was investigated in this research. The result shows that it is distrustful to be a stable perovskite structure, in fact something comparable to…