Related papers: Optimally Designed Digitally-Doped Mn:GaAs
We investigated the influence of doping antiferromagnetic MnN in polycrystalline MnN/CoFe exchange bias systems, showing high exchange bias of up to 1800 Oe at room temperature. The thermal stability of those systems is limited by nitrogen…
MnAs/GaAs superlattices, made by $\delta$-doping GaAs with Mn, are known as digital ferromagnetic heterostructures. Here we present a theoretical density functional study of the electronic, magnetic and transport properties of such…
The local density approximation (LDA) constructed through quantum Monte Carlo calculations of the homogeneous electron gas (HEG) is the most common approximation to the exchange-correlation functional in density functional theory. We…
FeGa$_3$ is an unusual intermetallic semiconductor that presents intriguing magnetic responses to the tuning of its electronic properties. When doped with Ge, the system evolves from diamagnetic to paramagnetic to ferromagnetic ground…
We extend the recently proposed thermally-assisted-occupation density functional theory (TAO-DFT) [J.-D. Chai, J. Chem. Phys. 136, 154104 (2012)] to generalized-gradient approximation (GGA) exchange-correlation density functionals. Relative…
We realize Mn $\delta$-doping into Si and Si/Ge interfaces using Mn atomic chains on Si(001). Highly sensitive X-ray absorption fine structure techniques reveal that encapsulation at room temperature prevents the formation of silicides /…
We demonstrate that delta-doping can be used to create a dimensionally confined region of metallic ferromagnetism in an antiferromagnetic (AF) manganite host, without introducing any explicit disorder due to dopants or frustration of spins.…
A novel approach to electronic correlations and magnetism of crystals based on realistic electronic structure calculations is reviewed. In its simplest form it is a combination of the ``local density approximation'' (LDA) and the dynamical…
We investigate the behavior of three-dimensional (3D) exchange-correlation energy functional approximations of density functional theory in anisotropic systems with two-dimensional (2D) character. Using two simple models, quasi-2D electron…
We present a quantitative theory for the effects of correlated doping on the ferromagnetism of diluted magnetic semiconductors. It predicts that room temperature ferromagnetism should be possible in homogeneous, but correlated, samples of…
We review magneto-optical and magneto-transport effects in GaAs/GaAlAs heterostructures doped in GaAlAs barriers with donors, providing two-dimensional electron gas in GaAs quantum wells, and additionally doped with smaller amounts of…
We present a systematic study of the electronic and magnetic properties of two-dimensional ordered alloys, consisting of two representative hosts (MnPS$_3$ and NiPS$_3$) of transition metal phosphorus trichalcogenides doped with $3d$…
Modifying the optoelectronic properties of nanostructured materials through introduction of dopant atoms has attracted intense interest. Nevertheless, the approaches employed are often trial and error, preventing rational design. We…
The electrical, magnetic, thermal and optical characteristics of Gallium (Ga) doped silicene are investigated using density functional theory (DFT). The effect of doping is studied by tuning dopant concentrations as well as examining varied…
We formulate a theory of doped magnetic semiconductors such as Ga$_{1-x}$Mn$_x$As which have attracted recent attention for their possible use in spintronic applications. We solve the theory in the dynamical mean field approximation to find…
An extended around mean field (AMF) functional for less localized $p$ electrons is developed to quantify the influence of electronic correlations in $\alpha$-Ga. Both the local density approximation (LDA) and generalized gradient…
SnSe monolayer with orthorhombic Pnma GeS structure is an important two-dimensional (2D) indirect band gap material at room temperature. Based on first-principles density functional theory calculations, we present systematic studies on the…
We report the analysis of pseudogap Delta* derived from resistivity experiments in FeAs-based superconductor SmFeAsO(0.85), having a critical temperature T_c = 55 K. Rather specific dependence Delta*(T) with two representative temperatures…
The local structure of the parent and doped LaFeAsO1-xFx (pnictide) compounds were studied by x-ray absorption spectroscopy. In the doped system, the Fe-As and Fe-Fe correlations are well modeled by an Einstein model with no low temperature…
We present a density functional study of Fe doped into the tetrahedral and octahedral cation sites of the wide band gap spinel ZnGa$_2$O$_4$. We calculate the electronic structure for different substitutions and discuss the magnetic and…