Related papers: Magnetism in Mn delta-doped cubic GaN: density-fun…

According to the Hohenberg-Kohn theorem of density-functional theory (DFT), all observable quantities of systems of interacting electrons can be expressed as functionals of the ground-state density. This includes, in principle, the spin…

Using density functional theory, we study the magnetic stability of the Ga$_{1-x}$Mn$_x$N alloy system. We show that unlike Ga$_{1-x}$Mn$_x$As, which shows only ferromagnetic (FM) phase, Ga$_{1-x}$Mn$_x$N can be stable in either FM or…

After two decades from the discovery of ferromagnetism in Mn-doped GaAs, its origin is still debated, and many doubts are related to the electronic structure. Here we report an experimental and theoretical study of the valence electron…

We report results of a Monte Carlo study of doped, diluted magnetic semiconductors in the low carrier density (insulating) regime. We find that the system undergoes a transition from a paramagnet at high temperatures to a ferromagnet at low…

The discovery of a superconducting dome in the proximity of the magnetic to paramagnetic transition in the electronic phase diagram of MnP as a function of hydrostatic pressure has renewed the interest in the magnetic properties of this…

First principles total-energy pseudopotential calculations have been performed to investigate STM images of the (110) cross-sectional surface of Mn-doped GaAs. We have considered configurations with Mn in interstitial positions in the…

Taking Mn doped Germanium as an example, we evoke the consideration of a two-band-like conduction in diluted ferromagnetic semiconductor (FMS). The main argument for claiming Ge:Mn as a FMS is the occurrence of the anomalous Hall effect…

Magnetocrystalline anisotropy (MCA) in doped Ce$_{2}$Co$_{17}$ and other competing structures was investigated using density functional theory. We confirmed that the MCA contribution from dumbbell Co sites is very negative. Replacing Co…

We investigate the compositional dependence of the total energy of the mixed crystals (Ga,Mn)As co-doped with As, Sn, and Zn. Using the ab initio LMTO-CPA method we find a correlation between the incorporation of acceptors (Mn, Zn) and…

We have studied the crystal and magnetic structures of Fe-doped hexagonal manganites LuMn1-xFexO3 (x = 0, 0.1, 0.2, and 0.3) by using bulk magnetization and neutron powder diffraction methods. The samples crystalize consistently in a…

First principles based DFT calculations performed to insight structural and electronic properties of Boron doped Magnesium atom decorated graphene sheet for application of hydrogen storage. The four H2 molecules stably binds magnesium atom…

We present a spin density functional theory (DFT) study for semiconducting ScN and Mn-substituted ScN. Their structural and magnetic properties have been investigated using the all electrons augmented spherical wave method (ASW) with a…

We have investigated electron- and hole-doping effects on $A$-site ordered perovskite manganite NdBaMn$_2$O$_6$, which has the $A$-type (layered) antiferromagnetic (AFM) ground state. Electrons (holes) are introduced by partial substitution…

The electronic structure of Mn doped GaAs and GaN have been examined within a multiband Hubbard model. By virtue of the positioning of the Mn d states, Mn doped GaAs is found to belong to the p-d metal regime of the Zaanen-Sawatzky-Allen…

We calculate the effect of local magnetic moments on the electron-phonon coupling in BaFe$_{2}$As$_{2}+\delta$ using the density functional perturbation theory. We show that the magnetism enhances the total electron-phonon coupling by $\sim…

Cu-doped type-I germanium clathrate can exhibit dilute magnetism, including ferromagnetism, antiferromagnetism, and metamagnetic transitions up to 90 K. 63Cu NMR measurements confirm that these transitions are due to a dilute composition of…

In the framework of density functional theory (DFT), the structural and magnetic properties of FeN mono nitride have been investigated using the all electrons augmented spherical wave method (ASW) with a generalized gradient GGA functional…

Close M-dwarf binaries and higher multiples allow the investigation of rotational evolution and mean magnetic flux unbiased from scatter in inclination angle and age since the orientation of the spin axis of the components is most likely…

We show that Mn_2VAl is a compound for which the generalized gradient approximation (GGA) to the exchange-correlation functional in density functional theory makes a qualitative change in predicted behavior compared to the usual local…

Density functional theory is used to systematically study the electronic and magnetic properties of doped MoS$_2$ monolayers, where the dopants are incorporated both via S/Mo substitution or as adsorbates. Among the possible substitutional…