Related papers: Optimally Designed Digitally-Doped Mn:GaAs

Low temperature specific heat has been measured in optimally doped and highly overdoped non-superconducting BaFe$_{2-x}$TM$_x$As$_{2}$ ($TM$ = Co and Ni) single crystals. By using the data of the overdoped samples, we successfully removed…

We have studied the electronic structure of the diluted magnetic semiconductor Ga$_{1-x}$Mn$_{x}$N ($x$ = 0.0, 0.02 and 0.042) grown on Sn-doped $n$-type GaN using photoemission and soft x-ray absorption spectroscopy. Mn $L$-edge x-ray…

First principles density functional theory calculations within the GGA+U approximation were performed for LiMn$_{1-x}$M$_x$O$_{2}$, a candidate cathode material for lithium-ion batteries, with ($x=0.25$, M=Ni, Fe, Co, Mg), to investigate…

Domain alignment (DA) has been widely used in unsupervised domain adaptation. Many existing DA methods assume that a low source risk, together with the alignment of distributions of source and target, means a low target risk. In this paper,…

Previous first-principles calculations of the melting properties of Si, based on the local-density approximation (LDA) for electronic exchange-correlation energy, under-predict the melting temperature by ~ 20%. We present new…

The crystal structure of MoS$_2$ with strong covalent bonds in plane and weak Van der Waals interactions out of plane gives rise to interesting properties for applications such as solid lubrication, optoelectronics, and catalysis, which can…

Based on ab initio calculations of Ga_{1-x}Mn_xN_yAs_{1-y} and Ga_{1-x}Mn_xC_yAs_{1-y}, we propose a new codoping method to enhance the Curie temperature T_c of diluted magnetic semiconductors. The solubility of Mn can be increased up to…

We consider a mean-field approach to the hole-mediated ferromagnetism in III-V Mn-based semiconductor compounds to discuss the dependence of the hole density on that of Mn sites in Ga_{1-x}Mn_xAs. The hole concentration, p, as a function of…

This study focuses on the temperature and hole content dependent fluctuation diamagnetism of hole doped YBa2Cu3O7-delta (Y123) high-Tc superconductors. Two different compositions of Y123 have been considered with in-plane hole content (p):…

We present an extensive density functional theory study of the electronic, magnetic and transport properties of GaAs and AlAs digital ferromagnetic heterostructures. These can be obtained by $\delta$-doping with Mn the GaAs layers of a…

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…

We systematically calculate the structure, formation enthalpy, formation free energy, elastic constants and electronic structure of Ti$_{0.98}$X$_{0.02}$ system by density functional theory (DFT) simulations to explore the effect of…

The structural and magnetic behavior of Mn-site doped intermetallic manganese silicide alloys of nominal compositions Mn$_{5-x}$A$_x$Si$_3$ ($x$ = 0.05, 0.1, 0.2 and A = Ni, Cr) have been investigated with a focus to the inverted hysteresis…

An accurate analytical parametrization for the exchange-correlation free energy of the homogeneous electron gas, including interpolation for partial spin-polarization, is derived via thermodynamic analysis of recent restricted path integral…

We calculate the diffusion barrier of fluorine adatoms on doped graphene in the diluted limit using Density Functional Theory. We found that the barrier $\Delta$ strongly depends on the magnitude and character of the graphene's doping…

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 study the electronic and local structural properties of pure and In-substituted $\beta$-Ga$_2$O$_3$ using density functional theory (DFT). Our main result is that the structural energetics of In in Ga$_2$O$_3$ causes most sites to be…

Using Hubbard U corrected density functional theory calculations, lattice Monte-Carlo, and spin-Monte-Carlo simulations, we investigate the impact of dopant clustering on the magnetic properties of WSe2~doped with period four transition…

We study the electronic state of the doped Mott-Hubbard insulator within Dynamical Mean Field Theory. The evolution of the finite temperature spectral functions as a function of doping show large redistributions of spectral weight in both…

We present a Hamiltonian in real space which is well suited to study numerically the behavior of holes introduced in III-V semiconductors by Mn doping when the III$^{3+}$ ion is replaced by Mn$^{2+}$. We consider the actual lattice with the…