V/Fe multilayers were prepared on naturally oxidized Si(100) substrates at room temperature (RT) by UHV magnetron sputtering. Mixing effects the Fe–V interfaces investigated in-situ, directly after deposition, means of X-ray photoelectron spectroscopy (XPS). The results systematic in-situ XPS studies integral intensity Fe-2p peak, as a function nominal thickness Fe sublayer deposited vanadium, allowed us to estimate pure iron layer that forms mixed about 0.4 nm. Assuming same vanadium layer,...

Dicarboxylic acids are interesting for crystal engineering due to their ability of hydrogen bond formation. To find a relationship between the molecular structure and properties proton conducting materials, we synthesized two compounds benzimidazole with dicarboxylic different chain length: glutaric pimelic acids. The was determined by X-ray diffraction compared arrangement studied 13C CP/MAS NMR spectroscopy supported Density Functional Theory computations benzimidazole. Benzimidazole found...

The $\mathrm{Ce}{\mathrm{Ni}}_{4}\mathrm{Al}$ compounds have been studied using the magnetic susceptibility, specific heat, electrical resistivity and x-ray photoemission spectroscopy (XPS) measurements. XPS experiments were supported by theoretical calculations employing TB LMTO method. estimation of hybridization, $\ensuremath{\Delta}$, between $f$-level conduction states was based on measurements $\mathrm{Ce}(3d)$ revealed a small value...

Benzimidazole salt of sebacic acid, a new proton conductor from the family benzimidazole compounds dicarboxylic acids, was crystallized to search for factors which determine hydrogen bond motif and structure crystals. The molecular benzimidazole-sebacic acid solved by using X-ray diffractions confirmed 1H 13C MAS NMR experiments combined with DFT calculations. 10 carbon atoms in chain, found exhibit an undulated layer-type banana-shaped molecules linked O–H···O bonds into rectangular-type...

The presented DFT+<italic>U</italic> calculations revealed that the doping of BiFeO₃ with Al and Ga reduced energy barrier between <italic>R</italic>3<italic>c</italic>-G <italic>Cm</italic>-C phases whereas for Sc In difference both increased.

Measurements of the magnetic susceptibility χ, x-ray photoemission spectra (XPS), electrical resistivity ρ and electronic structure calculations for CeNi4B are reported. In paramagnetic region, follows Curie–Weiss law with µeff = 0.52µB/fu θ −10.7 K. The effective moment is lower than free Ce3+-ion value. Ce(3d) XPS have confirmed mixed-valence state Ce ions in CeNi4B. f occupancy, nf, coupling Δ between level conduction states were derived to be about 0.83 85 meV, respectively. Both data...

Abstract New results of the electronic properties CeNi 4 Ga compound are reported. The magnetic susceptibility, X‐ray photoemission spectroscopy and theoretical calculations suggest that this exhibits features typical paramagnetic state mixed‐valence behavior. structure ternary compound, crystallizing in hexagonal CaCu 5 is studied by ab‐initio calculations. Below Fermi energy total density states contains mainly d‐states Ni atoms. narrow peak f‐states Ce atoms found above level. N ( E F ) =...

The studies of the magnetic susceptibility, specific heat, electrical resistivity, x-ray photoemission spectra (XPS) and band structure calculations for CeCu4Al are reported. is paramagnetic follows Curie?Weiss law with ?eff = 2.53??B/f.u. ?p ?10?K. experimental value close to calculated one a free Ce3+ ion (2.54??B), thus indicating presence well-localized moments carried by stable ions. Below Fermi energy total density states contains mainly d Cu atoms, which hybridize Ce f electronic...

The intermetallic germanide ${\mathrm{Gd}}_{2}{\mathrm{Pt}}_{1.1}{\mathrm{Ge}}_{2.9}$ was synthesized using an arc-melting method. crystal structure characterized powder x-ray diffraction, revealing a disordered ternary ${\mathrm{AlB}}_{2}$-type (space group $P6/mmm$, No. 191) with lattice parameters $a=4.2092(1)\phantom{\rule{0.16em}{0ex}}\AA{}$ and $c=4.0546(2)\phantom{\rule{0.16em}{0ex}}\AA{}$. Physical properties were investigated by magnetic susceptibility heat capacity measurements,...

The electronic structure of dierent phases BiFeO3 were calculated by using density functional theory.The DFT+U and semilocal TranBlaha modied BeckeJohnson potential used.DFT+U results are in good agreement with previous calculations.Our have shown that case R3c, Pnma, Pn21a has Gantiferromagnetic ordering C-antiferromagnetic Cm space group.In all structures is a semiconductor the band gap: 2.26 eV (2.27 eV) for 1.91 (1.66 1.99 (2.18 2.09 (2.55 within (TranBlaha BeckeJohnson).

The GdNi4B compound is studied both experimentally and theoretically by X-ray photoemission spectroscopy self-consistent tight binding linear muffin-tin orbital calculations, respectively. density of states at the Fermi level magnetic moments are obtained including influence various atomic positions in unit cell. calculated moment Ni atoms antiparallel to Gd depends on local environment.

Abstract The electronic structure of Fe 3– x Mn Al and the effect local environment on formation magnetic moments are examined using self‐consistent spin‐polarised TB‐LMTO method. properties compound have been calculated for supercell with 32 atoms in range 0 ≤ 0.5. values orientations iron manganium presented. (© 2005 WILEY‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)

Abstract The TB‐LMTO‐ASA method is employed to obtain the electronic and magnetic structures as well site preference of chromium in Fe 3– x Cr Al alloys. Quantitative agreement with experimental results obtained for preferences, total local moments. atoms are shown be antiferromagnetically coupled surrounding atoms. (© 2006 WILEY‐VCH Verlag GmbH &amp; Co. KGaA, Weinheim)

The present study is focused on the compressibility of Ni 2 MnX (X = In, Sn, Sb) Heusler alloys, which were investigated from first principles.The pressure effect magnetic properties predicted decrease in total moment ambient to above 20 GPa.

The effect of the magnetically active Gd3+ substitution on electronic structure and magnetic properties Bi0.75Gd0.25FeO3in Pnma Pn2 1 a structures is examined by using DFT method. Our calculations revealed that Bi0.75Gd0.25FeO3has nonzero total moment, which arises from antiparallel spin moments Fe sites reduced moment Gd. band gap insulating ground state predicted to be at least 2.05 eV.