Electronic Structure and Magnetic State of TiSe2 Doped with Cr by Means of Intercalation or Substitution of Ti

2010 ◽  
Vol 168-169 ◽  
pp. 380-383 ◽  
Author(s):  
A.S. Shkvarin ◽  
A.I. Merentsov ◽  
Y.M. Yarmoshenko ◽  
N.A. Skorikov ◽  
A.N. Titov
Keyword(s):  
Magnetic State ◽  
Local Density ◽  
Local Magnetic Moment ◽  
Host Lattice ◽  
Local Density Of States ◽  
Half Metallic ◽  
Spin Polarized ◽  
Band Spectra ◽  
Grown Structure ◽  
Good Agreement

Solid solutions 1T-CrxTi1-xSe2 (x = 0-0,83) were synthesized. Single crystals in the concentration range x = 0-0.69 were grown. Structure of these materials was studied on single- and polycrystalline samples. It was determined that chromium atoms substitute for titanium atoms in the TiSe2 host lattice. XPS measurements of the core levels together with the resonance valence band spectra of the 1T-CrxTi1-xSe2, as well as absorption spectra of Ti and Cr were performed. According to the experimental XAS data and multiplet atomic calculation, titanium and chromium atoms have oxidation numbers of +4 and +3, respectively. The local magnetic moment of about 3 eV is detected at Cr atoms. A transition into the spin glass state is observed. The modeling calculations of chromium local density of states were carried out. These results are in a good agreement with the experimental ones and suggest that 3d density of electronic states of chromium that substitutes for titanium in the host lattice is spin polarized and has a half-metallic character.

VOLUME DEPENDENCE OF VANADIUM MAGNETISM

1993 ◽  
Vol 07 (24n25) ◽  
pp. 1611-1618
Author(s):  
M.E. ELZAIN
Keyword(s):  
Crystal Size ◽  
Local Density ◽  
Magnetic Hyperfine Field ◽  
Local Magnetic Moment ◽  
General Shape ◽  
First Order ◽  
Atom Clusters ◽  
Discrete Variational Method ◽  
Spin Polarized ◽  
Local Properties

The first principle discrete variational method in the spin polarized local density approximation is used to calculate the local properties of 15 atom clusters representing variable crystal size bcc vanadium. Four distinct magnetic configurations are recognized as the lattice constant varies from 5.4 to 8.4 (a.u). At the lowest end, the clusters are paramagnetic (PM) whereas at the upper end, clusters are ferromagnetic (FM). In between, antiferromagnetic couplings prevail. The local magnetic moment increases, in a fashion not unlike second order transitions, from zero in the PM range to nonzero in the AFM region. Transitions between other phases are first order. The systematics of these transitions are ascribed to the general shape of the density of states. The contact magnetic hyperfine field, charge density, and 3d partial occupations at the central sites are also calculated.

scholarly journals Dimensionality effects in the local density of states of ferromagnetic hosts probed via STM: Spin-polarized quantum beats and spin filtering

2013 ◽  
Vol 87 (12) ◽  
Author(s):  
A. C. Seridonio ◽  
S. C. Leandro ◽  
L. H. Guessi ◽  
E. C. Siqueira ◽  
F. M. Souza ◽  
...  
Keyword(s):  
Density Of States ◽  
Local Density ◽  
Quantum Beats ◽  
Local Density Of States ◽  
Spin Polarized ◽  
Spin Filtering

CALCULATION OF THE RESONANT MAGNETO-OPTICAL PROPERTIES OF TRANSITION METALS AND DISORDERED ALLOYS IN THE X-RAY REGIME

2002 ◽  
Vol 09 (02) ◽  
pp. 1179-1183
Author(s):  
J. MINÁR ◽  
H. EBERT
Keyword(s):  
Optical Properties ◽  
Green’S Function ◽  
Green's Function ◽  
Local Magnetic Moment ◽  
X Ray ◽  
Disordered Alloys ◽  
Spin Polarized ◽  
Experimental Findings ◽  
Good Agreement ◽  
Disordered Alloy

A version of the Kubo formula is presented, which allows one to calculate the resonant magneto-optical properties in the X-ray regime for arbitrary materials. This is achieved by representing the underlying electronic structure in terms of the electronic Green's function. Calculating the Green's function within the framework of spin-polarized relativistic multiple scattering theory (SPR-KKR) in particular gives access to spin–orbit-induced resonant magneto-optical properties. Results obtained for the Faraday effect and for the magnetic dichroic part of the complex reflective index n at the K-edge of Co and L 2,3-edges of Fe are found in very good agreement with recent experimental findings. The relation of n with the local magnetic moment is discussed on the basis of the calculated results for the L 3-edges of Pt in fcc-Co x Pt 1-x disordered alloy.

NMR IN A SYSTEM OF SMALL METALLIC PARTICLES: A NOVEL MESOSCOPIC PHENOMENON

1993 ◽  
Vol 07 (15) ◽  
pp. 981-997 ◽  
Author(s):  
K.B. EFETOV ◽  
V.N. PRIGODIN
Keyword(s):  
Distribution Function ◽  
Line Shape ◽  
Local Density ◽  
Metal Particles ◽  
Local Density Of States ◽  
Metallic Particles ◽  
Super Symmetry ◽  
Symmetry Method ◽  
Small Metal Particles ◽  
Good Agreement

We consider the NMR line shape for a system of small metal particles. The problem is reduced to calculation of the local density of states distribution function. We present the first exact calculation of this quantity for the mesoscopic system. Using the super-symmetry method, we calculated exactly the whole distribution function which gives the resonance-line shape. It turns out that at low temperatures, the line becomes very broad and asymmetric. The Knight shift defined as the maximum of the line decreases when decreasing the temperature. We found a good agreement of our results with a few experiments done long ago.

scholarly journals Spinelectronic investigation of the quaternary vanadium fluoride Rb2NaVF6: Ab-initio method

2020 ◽  
Vol 66 (5 Sept-Oct) ◽  
pp. 604
Author(s):  
M. Berber ◽  
N. Bouzouira ◽  
H. Abid ◽  
A. Boudali ◽  
H. Moujri
Keyword(s):  
Density Functional ◽  
Structural Parameters ◽  
Magnetic Moments ◽  
Generalized Gradient ◽  
Functional Theory ◽  
Half Metallic ◽  
Exchange Correlation ◽  
Spin Polarized ◽  
Higher Temperature ◽  
Good Agreement

In this study, we have investigated the structural, electronic, and magnetic properties of the Rb2NaVF6 compound. We have performed our calculations by the use of first-principle methods based on spin-polarized density functional theory, where the electronic exchange-correlation potential is treated by the generalized gradient approximation GGA- PBEsol coupled with the improved TB-mBJ approach. The calculated structural parameters of Rb2NaVF6 are in good agreement with the available experimental data. Rb2NaVF6 exhibits a half-metallic ferromagnetic feature with a spin polarization of 100 % at the Fermi level and a direct large half-metallic gap of 3.582 eV. The total magnetic moments are 2 μB. This material is half-metallic ferromagnets, and it can be potential candidates for spintronics applications at a higher temperature.

INVESTIGATION OF STRUCTURAL PHASE TRANSFORMATION IN HALF METALLIC FERROMAGNETIC EuN UNDER PRESSURE

2011 ◽  
Vol 25 (06) ◽  
pp. 851-862
Author(s):  
VIPUL SRIVASTAVA ◽  
M. RAJAGOPALAN ◽  
SANKAR P. SANYAL
Keyword(s):  
Magnetic Moment ◽  
Local Density ◽  
Magnetic Moments ◽  
Structural Phase ◽  
Tight Binding ◽  
Cesium Chloride ◽  
Orbital Method ◽  
Electronic Band ◽  
Half Metallic ◽  
Spin Polarized

The results of first principles calculations of the electronic band structures, density of states, band gap, equilibrium lattice constants, cohesive energies, bulk moduli and magnetic moments are presented for the EuN with rock salt as ambient structure and cesium chloride as high-pressure structure. The tight-binding linear muffin tin orbital method within the local-density approximation is used. Both spin-polarized and non-spin polarized calculations are performed. The magnetic and structural stabilities are determined from the total energy calculations for both nonmagnetic (NM) and ferro-magnetic (FM) states. From the present study EuN illustrates half-metallic. The FM phase is more stable than NM phase. We further predict EuN undergoes a transition from NaCl -type (B1) to CsCl -type structure (B2) at 14.6 GPa, which could not be compared owing to the need of experimental and theoretical results. Futhermore, the bulk moduli, first-order pressure derivatives and magnetic moments are also estimated in B1 and B2 phases. The magnetic moment is estimated to be nearly 6 μB, which is in good agreement with the others reported value. A small decrease in magnetic moment is observed under pressure.

XPS Measurement of the SiC/AlN Band-Offset at the (0001) Interface

1995 ◽  
Vol 395 ◽  
Author(s):  
Sean W. King ◽  
Mark C. Benjamin ◽  
Robert J. Nemanich ◽  
Robert F. Davis ◽  
Walter R. L. Lambrecht
Keyword(s):  
Photoelectron Spectroscopy ◽  
Local Density ◽  
Band Offset ◽  
Density Approximation ◽  
Bulk Materials ◽  
X Ray ◽  
Self Energy ◽  
Densities Of States ◽  
Band Spectra ◽  
Good Agreement

ABSTRACTX-ray photoelectron spectroscopy is used to determine the band-offset at the SiC/AIN (0001) interface. First, the valence band spectra are determined for bulk materials and analyzed with the help of calculated densities of states. Core levels are then measured across the interface for a thin film of 2H-AIN on 6H-SiC and allow us to extract a band offset of 1.4 ±0.3 eV. The analysis of the discrepancies between measured peak positions and densities of states obtained within the local density approximation provides information on self-energy corrections in good agreement with independent calculations of the latter.

Sign in / Sign up

Export Citation Format

Share Document