Related papers: Optimally Designed Digitally-Doped Mn:GaAs

We calculate the nature of magnetic interactions in transition-metal doped ZnO using the local spin density approximation and LSDA+\textit{U} method of density functional theory. We investigate the following four cases: (i) single…

Mono- and few-layer transition-metal dichalcogenides (TMDCs) provide opportunities for ideal two-dimensional semiconductors for electronic and optoelectronic devices. For electronic devices on TMDCs, it is essential to incorporate n- and/or…

The possibility of finding multistability in the density and current of an interacting nanoscale junction coupled to semi-infinite leads is studied at various levels of approximation. The system is driven out of equilibrium by an external…

The effect of modulation doping by Be on the ferromagnetic properties of Ga(1-x)Mn(x)As is investigated in Ga(1-x)Mn(x)As/Ga(1-y)Al(y)As heterojunctions and quantum wells. Introducing Be acceptors into the Ga(1-y)Al(y)As barriers leads to…

The ground state of an homogeneous electron gas is a paradigmatic state that has been used to model and predict the electronic structure of matter at equilibrium for nearly a century. For half a century, it has been successfully used to…

We present a new density-functional method of the self-consistent electronic-structure calculation which does not exploit any local density approximations (LDA). We use the exchange-correlation energy which consists of the exact exchange…

The ground-state energy, electron density, and related properties of ordinary matter can be computed efficiently when the exchange-correlation energy as a functional of the density is approximated semilocally. We propose the first meta-GGA…

Measurements of the specific heat on the system Ca$_{1-x}$La$_{x}$MnO$_{3}$ (% $x\leq 0.10$) are reported. Particular attention is paid to the effect that doping the parent compound with electrons by substitution of La for Ca has on the…

Pseudogap regime for the prototype high-Tc compounds hole doped Bi2Sr2CaCu2O8-x (Bi2212) and electron doped Nd2-xCexCuO4 (NCCO) is described by means of novel generalized LDA+DMFT+Sk approach. Here conventional dynamical mean-field theory…

We report on the design and demonstration of ${\beta}-(Al_{0.18}Ga_{0.82})_2O_3/Ga_2O_3$ modulation doped heterostructures to achieve high sheet charge density. The use of a thin spacer layer between the Si delta-doping and heterojunction…

The electronic structure and equilibrium geometry of La2/3Sr1/3MnO3 are studied theoretically by means of density functional calculations. The doping is treated by introducing holes and a compensating jellium background. The results for the…

The electronic structures of Mn-doped zincblende GaAs and wurtzite GaN are calculated using both standard local-density functional theory (LSDA), and a novel pseudopotential self-interaction-corrected approach (pseudo-SIC), able to account…

Doping via electrostatic gating is a powerful and widely used technique to tune the electron densities in layered materials. The microscopic details of how these setups affect the layered material are, however, subtle and call for careful…

We calculate the `exact' potential corresponding to a one-dimensional interacting system of two electrons with a specific, tailored density. We use one-dimensional density-functional theory with a local-density approximation (LDA) on the…

Understanding the magnetic properties of the various Mn doping configurations that can be encountered in $2H$-MoS$_2$ monolayer could be beneficial for its use in spintronics. Using density functional theory plus Hubbard U (DFT$+$U)…

The van-der-Waals gap of iron chalcogenide superconductors can be intercalated with a variety of inorganic and organic compounds that modify the electron doping level of the iron layers. In Lix(C3N2H10)0.37FeSe, a dome in the…

The spin dynamics in single crystal, electron-doped Ba(Fe1-xCox)2As2 has been investigated by inelastic neutron scattering over the full range from undoped to the overdoped regime. We observe damped magnetic fluctuations in the normal state…

The in-plane London penetration depth, $\Delta\lambda(T)$, was measured using a tunnel diode resonator in single crystals of Ba$_{1-x}$K$_x$Fe$_2$As$_2$ for five doping levels $x$ ranging from underdoped, $T_c$=11 K ($x$=0.17), to optimally…

We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…

Due to several attractive features, the meta-generalized-gradient approximations (meta-GGAs) are considered to be the most advanced and potentially accurate semilocal exchange-correlation functionals in the rungs of the Jacob's ladder of…