Related papers: Distribution of doped Mn at the \Sigma 3 (112) gra…
We have studied the magnetic and transport behavior of doped La0.65 A0.35 Mn0.95Fe0.05 O3 (A= Ca, Sr, Pb, Ba) compounds. All the compositions show ferromagnetic/metal to paramagnetic/insulator transition except the Pb doped sample which is…
A self-consistent electronic structure calculation based on the Luttinger-Kohn model is performed on GaMnAs/GaAs multilayers. The Diluted Magnetic Semiconductor layers are assumed to be metallic and ferromagnetic. The high Mn concentration…
The electronic structures of Fe-doped III-V semiconductors were studied by first-principles supercell calculation. It was found that their electronic structures are basically the same as those of Mn-doped ones except that the extra electron…
The electronic and magnetic properties of neutral substitutional transition-metal dopants in dia- mond are calculated within density functional theory using the generalized gradient approximation to the exchange-correlation potential. Ti…
The dc magnetization (M) and electrical resistivity (\rho) as functions of magnetic field and temperature are reported for a series of lightly electron dopedCa(1-x)La(x)MnO(3) (0<=x<=0.10) specimens for which magnetization [Phys. Rev. B…
Using first-principles plane-wave calculations systematic study of magnetic properties of doped two-dimensional honeycomb structures of III-V binary compounds have been conducted, either for magnetic or nonmagnetic dopants. Calculations…
This work addresses the effect of substituting Mn$^{3+}$ by Fe$^{3+}$ at the octahedral site of TbMnO$_3$ on the magnetic phase sequence, ferroelectric and magnetoelectric properties, keeping the Fe$^{3+}$ concentration below 5%. The…
The structure and energetics of Ge substitutional defects on the alpha-Sn/Ge(111) surface are analyzed using Density Functional Theory (DFT) molecular dynamics (MD) simulations. An isolated Ge defect induces a very local distortion of the…
This work investigates how grain boundaries (GBs) modify magnetic exchange interactions in bcc iron, with particular focus on the effect of phosphorus segregation. Using density-functional theory combined with the…
We study energetic, magnetic, and electronic properties of diluted substitutional Mn-pairs on the reconstructed $(001)$ GaAs surfaces. The studies are based on first-principles calculations in the framework of the density functional theory.…
We report x-ray total scattering and pair distribution function (PDF) studies of the structural relaxation around interstitial manganese (Mn$_i$) in ferromagnetic Mn$_{1+\delta}$Sb ($0.03 \le \delta \le 0.23$) alloys, guided by density…
We present a combined theoretical and experimental study of the ferromagnetic semiconductor (Ga,Mn)As which explains the remarkably large changes observed on low temperature annealing. Careful control of the annealing conditions allows us…
We study gate field effects on the Mn$_{12}$O$_{12}$(COOH)$_{16}$(H$_2$O)$_4$ | graphene | GaAs heterostructure via first-principles calculations. We find that under moderate doping levels electrons can be added to but not taken from the…
The layered material Mn$_3$Si$_2$Te$_6$, with alternating stacking honeycomb and triangular layers, is attracting considerable attention due to its rich physical properties. Here, using density functional theory and classical Monte Carlo…
Defects intentionally introduced into magnetic materials often have a profound effect on the physical properties. Specifically tailored neutron spectroscopic experiments can provide detailed information on both the local exchange…
At a coverage of about 1/3 monolayer, Sn deposited on Ge(111) below 550 forms a metastable (sqrt3 x sqrt3)R30 phase. This phase continuously and reversibly transforms into a (3x3) one, upon cooling below 200 K. The photoemission spectra of…
We use polarised neutron diffraction to study the induced magnetization density of near optimally doped Ba(Fe0.935Co0.065)2As2 (T_C=24 K) as a function of magnetic field (1<H<9 T) and temperature (2<T<300 K). The T-dependence of the induced…
First-principles calculations were carried out to study the segregation behavior of Mg, and Cu and their effect on the energy and mechanical properties of different Al grain boundaries (GBs). Four symmetrical tilt GBs were selected for…
Ferromagnetism is observed below 10 K in [Bi0.75Te0.125Mn0.125]Te. This material has the BiTe structure, which is made from the stacking of two Te-Bi-Te-Bi-Te blocks and one Bi-Bi block per unit cell. Crystal structure analysis shows that…
The effects of twin boundaries (TBs) on the complex interaction between magnetism and superconductivity in slightly electron-doped Ba(Ca)(FeAs)$_2$ superconductors are investigated. The spatial distributions of the magnetic, superconducting…