相关论文: Half-Metallic Ferrimagnetism in Mn_2VAl
Using first principles calculations as based on density functional theory, we propose a class of so far unexplored diluted ferromagnetic semiconductors and half-metals. Here, we study the electronic properties of recently synthesized $ 4d $…
The properties of diluted Ga$_{1-x}$Mn$_x$As are calculated for a wide range of Mn concentrations within the local spin density approximation of density functional theory. M\"ulliken population analyses and orbital-resolved densities of…
Methods based on the combination of the usual density functional theory (DFT) codes with the Hubbard models are widely used to investigate the properties of strongly correlated materials. Using first-principle calculations we study the…
Intermetallic Heusler alloys are amongst the most attractive half-metallic systems due to the high Curie temperatures and the structural similarity to the binary semiconductors. In this review we present an overview of the basic electronic…
Using density-functional theory within the generalized gradient approximation, we show that Si-based heterostructures with 1/4 layer $\delta$-doping of {\em interstitial} Mn (Mn$_{\mathrm int}$) are half-metallic. For Mn$_{\mathrm int}$…
Accurate computational predictions of metal-organic frameworks (MOFs) and their properties is crucial for discovering optimal compositions and applying them in relevant technological areas. This work benchmarks density functional theory…
The Jacob's ladder of density functional theory (DFT) proposes the compelling view that by extending the form of successful approximations -- being guided by exact conditions and selected (least empirical) norms -- upper rungs will do…
The ruthenium content of half-metallic Mn$_2$Ru$_x$Ga thin films, with a biaxially-strained inverse Heusler structure, controls the ferrimagnetism that determines their magnetic and electronic properties. An extensive study of…
Motivated by the search for design principles of rare-earth-free strong magnets, we present a study of electronic structure and magnetic properties of the ferromagnetic metal Fe3GeTe2 within local density approximation (LDA) of the density…
The density of non-quasiparticle states in the ferrimagnetic full-Heuslers Mn$_2$VAl alloy is calculated from first principles upon appropriate inclusion of correlations. In contrast to most half-metallic compounds, this material displays…
We use a density-functional-theory (DFT) approach with a modified Becke-Johnson exchange plus local density approximation (LDA) correlation potential (mBJLDA) [semi-local, orbital-independent, producing accurate semiconductor gaps. see F.…
The metallic oxide RuO$_2$ hosts a fascinating edge case of magnetism: while nonmagnetic in ideal bulk material, density functional theory (DFT) predicts an altermagnetic ground state within the DFT$+U$ method. The magnetic state of…
The results of first-principles electronic structure calculations for the nitrogen-rich nickel nitrides $ {\rm NiN} $ and $ {\rm Ni_2N} $ are presented. The calculations are based on density functional theory and used the generalized…
We show how one can construct \alert{a simple} exchange functional by extending the well-know local-density approximation (LDA) to finite uniform electron gases. This new generalized local-density approximation (GLDA) functional uses only…
First-principles simulations have been performed for [001]-ordered Mn/Ge and Mn/GaAs "digital alloys", focusing on the effects of i) a larger band-gap and ii) a different semiconducting host on the electronic structure of the magnetic…
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…
We present a theoretical study of (Ga,Mn)(As,C) diluted magnetic semiconductors with high C acceptor density that combines insights from phenomenological model and microscopic approaches. A tight-binding coherent potential approximation is…
The first-principles full-potential linearized augmented plane-wave method based on density functional theory is used to investigate electronic structure and magnetic properties of hypothetical binary compounds of I$^{A}$ subgroup elements…
Recent thermodynamic measurements on two-dimensional (2D) electron systems have found diverging behavior in the magnetic susceptibility and appearance of ferromagnetism with decreasing electron density. The critical densities for these…
The magnetism in 12.5% and 25% Mn delta-doped cubic GaN has been investigated using the density-functional theory calculations. The results show that the single-layer delta-doping and half-delta-doping structures show robust ground state…