Related papers: Dy adatom on MgO(001) substrate: DFT+U(HIA) study

Intermetallic compounds such as {A$_{2}$B$_{7}$} alloys are promising candidates for mobile hydrogen storage applications due to their high and reversible hydrogen absorption capacity. We compute the absorption isotherm of…

The density functional theory (DFT)+U method based on the linear response (LR) theory was applied to investigate the electronic structures of Co-based ternary full Heusler alloy Co$_2Y$Si for exploring half-metallic (HM) ferromagnets with a…

Altermagnets (AMs) have recently emerged as a distinct magnetic class bridging central features of ferromagnets (FMs) and antiferromagnets (AFMs), offering new opportunities for spin-based electronics. While they possess zero net…

The geometrical and electronic properties of the monolayer (ML) of tetracene (Tc) molecules on Ag(111) are systematically investigated by means of DFT calculations with the use of localized basis set. The bridge and hollow adsorption…

An individual Mn acceptor in GaAs is mapped by Cross-sectional Scanning Tunneling Microscopy (X-STM) at room temperature and a strongly anisotropic shape of the acceptor state is observed. An acceptor state manifests itself as a cross-like…

As the only semimetallic $d^{10}$-based delafossite, AgNiO$_2$ has received a great deal of attention due to both its unique semimetallicity and its antiferromagnetism in the NiO$_2$ layer that is coupled with a lattice distortion. In…

Using density functional theory (DFT), Hartree-Fock, exact diagonalization, and numerical renormalization group methods we study the electronic structure of diluted hydrogen atoms chemisorbed on graphene. A comparison between DFT and…

We present structure calculations of neutral and singly ionized Mg clusters of up to 30 atoms, as well as Na clusters of up to 10 atoms. The calculations have been performed using density functional theory (DFT) within the local…

A new method, based on simulated annealing technique and aimed at the inverse problem in the analysis of intergalactic or interstellar complex spectra of hydrogen and metal lines, is outlined. We consider the process of line formation in…

First principles density functional calculations are used to study the early oxidation stages of the Mg(0001) surface for oxygen coverages 1/16 <= Theta <= 3 monolayers. It is found that at very low coverages O is incorporated below the…

The adsorption and dissociation of isolated water molecule on Zr(0001) surface are theoretically investigated for the first time by using density-functional theory calculations. Two kinds of adsorption configurations with almost the same…

The magnetic anisotropy (MA) of Mo/Au/Co0.9Fe0.1/Au/MgO(0.7 - 3 nm)/Au/Co0.9Fe0.1/Au heterostructure has been investigated at room temperature as a function of MgO layer thickness (tMgO). Our studies show that while the MA of the top layer…

Oxygen adsorption onto Ru (10 bar 1 0) results in the formation of two ordered overlayers, i.e. a c(2 times 4)-2O and a (2 times 1)pg-2O phase, which were analyzed by low-energy electron diffraction (LEED) and density functional theory…

Electronic and magnetic properties of the heavily H-doped LaFeAsO$_{1-x}$H$_x$ $(x\sim0.5 )$ were studied in the framework of the density functional theory combined with the dynamical mean field theory (DFT+DMFT). We found a…

We investigate the effect of an external magnetic field on the physical properties of the acceptor hole states associated with single Mn acceptors placed near the (110) surface of GaAs. Crosssectional scanning tunneling microscopy images of…

We show that an individual adatom on a magnetic surface can exhibit a noncollinear spin density. Using density functional theory we study Co and Ir adatoms on a Mn monolayer on the W(110) surface which possesses a noncollinear canted spin…

Using density functional theory, we investigate the electronic and magnetic properties of $3d$ transition-metal adatoms adsorbed on a monolayer of Mn on W(110). Mn/W(110) has a noncollinear cycloidal spin-spiral ground state with an angle…

Magnetic tunnel junctions with perpendicular anisotropy form the basis of the spin-transfer torque magnetic random-access memory (STT-MRAM), which is non-volatile, fast, dense, and has quasi-infinite write endurance and low power…

Using circularly polarised radiation and a combination of bulk-sensitive hard X-ray photoelectron spectroscopy and X-ray-absorption spectroscopy (XAS) we studied the electronic and magnetic structure of epitaxial Mn$_{1.8}$Co$_{1.2}$Ga thin…

The correlation between structural distortion and emergence of magnetism in graphene containing a single vacancy was investigated using first-principles calculations based on density functional theory (DFT). Our results have shown that a…