scholarly journals DFT modeling of concentration dependences of mixing energy, structural properties and distribution of atomic magnetic moments by Fe-V system sigma-phase lattices for the ground state

2021 ◽  
Vol 1942 (1) ◽  
pp. 012028
Author(s):  
M V Kupavtsev ◽  
A L Udovsky
Keyword(s):  
Structural Properties ◽  
Ground State ◽  
Sigma Phase ◽  
Magnetic Moments ◽  
Mixing Energy ◽  
Dft Modeling ◽  
Concentration Dependences

scholarly journals Revealing noncollinear magnetic ordering at the atomic scale via XMCD

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Fridtjof Kielgast ◽  
Ivan Baev ◽  
Torben Beeck ◽  
Federico Pressacco ◽  
Michael Martins
Keyword(s):  
Ground State ◽  
Magnetic Circular Dichroism ◽  
Magnetic Moments ◽  
Magnetic Ordering ◽  
Atomic Scale ◽  
Angle Of Incidence ◽  
X Ray ◽  
First Time ◽  
X Ray Absorption ◽  
Magnetic Sublattices

AbstractMass-selected V and Fe monomers, as well as the heterodimer $${\text{Fe}}_1{\text{V}}_1$$ Fe 1 V 1 , were deposited on a Cu(001) surface. Their electronic and magnetic properties were investigated via X-ray absorption (XAS) and X-ray magnetic circular dichroism (XMCD) spectroscopy. Anisotropies in the magnetic moments of the deposited species could be examined by means of angle resolving XMCD, i.e. changing the X-ray angle of incidence. A weak adatom-substrate-coupling was found for both elements and, using group theoretical arguments, the ground state symmetries of the adatoms were determined. For the dimer, a switching from antiparallel to parallel orientation of the respective magnetic moments was observed. We show that this is due to the existence of a noncollinear spin-flop phase in the deposited dimers, which could be observed for the first time in such a small system. Making use of the two magnetic sublattices model, we were able to find the relative orientations for the dimer magnetic moments for different incidence angles.

Importance of Thermally Induced Magnetic Excitations in First-Principles Simulations of Elastic Properties of Transition Metal Alloys

2012 ◽  
Vol 190 ◽  
pp. 291-294
Author(s):  
Igor A. Abrikosov ◽  
Marcus Ekholm ◽  
Alena V. Ponomareva ◽  
Svetlana A. Barannikova
Keyword(s):  
Transition Metal ◽  
Elastic Properties ◽  
Ground State ◽  
First Principles ◽  
Magnetic Moments ◽  
Metal Alloys ◽  
Face Centered Cubic ◽  
Magnetic Ground State ◽  
Magnetic Excitations ◽  
Transition Metal Alloys

We demonstrate the importance of accounting for the complex magnetic ground state and finite temperature magnetic excitations in theoretical simulations of structural and elastic properties of transition metal alloys. Considering Fe72Cr16Ni12face centered cubic (fcc) alloy, we compare results of first-principles calculations carried out for ferromagnetic and non-magnetic states, as well as for the state with disordered local moments. We show that the latter gives much more accurate description of the elastic properties for paramagnetic alloys. We carry out a determination of the magnetic ground state for fcc Fe-Mn alloys, considering collinear, as well as non-collinear states, and show the sensitively of structural and elastic properties in this system to the detailed alignment between magnetic moments. We therefore conclude that it is essential to develop accurate models of the magnetic state for the predictive description of properties of transition metal alloys.

STABLE STRUCTURES, ELECTRIC AND MAGNETIC PROPERTIES OF NANOPARTICLES COn(n = 1-6) CLUSTERS: FIRST-PRINCIPLES CALCULATIONS

2013 ◽  
Vol 27 (15) ◽  
pp. 1362007
Author(s):  
JUN LIU ◽  
SHENG-BIAO TAN ◽  
HUI-NING DONG
Keyword(s):  
Magnetic Properties ◽  
Ground State ◽  
First Principles ◽  
Lower Energy ◽  
Magnetic Moments ◽  
Molecular Orbitals ◽  
First Principles Calculations ◽  
Half Metallicity ◽  
Ground State Structures ◽  
Stable Structures

The ground state geometric structures of the nanoparticles or clusters CO n(n = 1-6) were given based on the first-principles calculations. Then the magnetic properties of the clusters CO n(n = 1-6) and ( CO n)-2(n = 1-6) were calculated in system. Results show that their ground state structures are closely related to the numbers of O-ions. These clusters have no magnetic moments and half-metallicity if they are electroneutral. However, they have magnetic moments if they have positive or negative charges. The total magnetic moments of the clusters ( CO n)-2(n = 1-6, but n≠3) are all 2.0000 μB, and all their ions have contributions to the total magnetic moments. The main reason is that the molecular orbitals with lower energy filled with paired electrons and the molecular orbitals with higher energy are occupied by two electrons in parallel.

Determination of hyperon properties through the variational method considering the hyperfine interaction

2019 ◽  
Vol 28 (10) ◽  
pp. 1950087 ◽  
Author(s):  
S. M. Moosavi Nejad ◽  
A. Armat
Keyword(s):  
Experimental Data ◽  
Wave Function ◽  
Ground State ◽  
Radiative Decay ◽  
Magnetic Moments ◽  
Wave Functions ◽  
Decay Widths ◽  
Free Parameters ◽  
Theoretical Results

Performing a fit procedure on the hyperon masses, we first determine the free parameters in the Cornell-like hypercentral potential between the constituent quarks of hyperons in their ground state. To this end, using the variational principle, we apply the hyperspherical Hamiltonian including the Cornell-like hypercentral potential and the perturbation potentials due to the spin–spin, spin–isospin and isospin–isospin interactions between constituent quarks. In the following, we compute the hyperon magnetic moments as well as radiative decay widths of spin-3/2 hyperons using the spin-flavor wave function of hyperons. Our analysis shows acceptable consistencies between theoretical results and available experimental data. This leads to reliable wave functions for hyperons at their ground state.

Effects of the isoscalar and isovector interaction on the ground-state magnetic moments of odd-mass 137–145Ce nuclei

2019 ◽  
Vol 97 (11) ◽  
pp. 1187-1190
Author(s):  
H. Yakut ◽  
E. Tabar ◽  
G. Hoşgör
Keyword(s):  
Ground State ◽  
Magnetic Moments ◽  
The Other ◽  
Spin Interaction ◽  
Nuclear Model ◽  
Isotopic Chain ◽  
Core Polarization ◽  
Polarization Effects ◽  
The Core

A systematic study of the magnetic properties of deformed odd-neutron 137–145Ce isotopes using the microscopic quasiparticle phonon nuclear model (QPNM) has been presented. The QPNM includes residual spin–spin interaction in both isoscalar and isovector channels. The analysis shows that in the isoscalar channel contributions to the magnetic moment coming from the neutron and proton systems practically cancel out each other. On the other hand, in the isovector channel, the coherent contribution coming from the quasiparticle–phonon interactions leads to a spin polarization (core polarization), which is important for determination of the quenched spin gyromagnetic factors (gs). The quenched spin gyromagnetic factors so called [Formula: see text] have been found to range from [Formula: see text] to [Formula: see text] in the odd-mass 137–145Ce isotopic chain, which is similar to its phenomenological value ([Formula: see text] between [Formula: see text] and [Formula: see text]). By taking into consideration the core polarization effects, the available experimental data are satisfactorily reproduced with an accuracy of 0.01μN–0.1μN.

Ground state magnetic moments of212,213Bi

1992 ◽  
Vol 75 (1-4) ◽  
pp. 109-116 ◽  
Author(s):  
M. Lindroos ◽  
P. Richards ◽  
J. Blomqvist ◽  
J. Rikovska ◽  
N. J. Stone ◽  
...  
Keyword(s):  
Ground State ◽  
Magnetic Moments

AB INITIO STUDY OF STRUCTURAL STABILITY AND MAGNETIC PROPERTIES OF Con(n = 2 - 10): A STUDY BASED ON PSEUDOPOTENTIALS DFT

2011 ◽  
Vol 22 (04) ◽  
pp. 359-369
Author(s):  
M. SAMAH ◽  
B. MOULA
Keyword(s):  
Density Functional Theory ◽  
Magnetic Properties ◽  
Ground State ◽  
Density Functional ◽  
Magnetic Moments ◽  
Stability Study ◽  
Ab Initio Study ◽  
Functional Theory ◽  
The Stability ◽  
Magic Cluster

The lowest-energy geometric and isomers of freestanding Co n clusters (n = 2 - 10) and their corresponding magnetic moments have been studied using the Siesta code based on pseudopotential density-functional theory. The calculated results show that there are many isomers near the ground state. Different isomers hold different magnetic moment. The stability study shows that among the investigated clusters, the hexamer one is the most stable and is the magic cluster. Dissociation channels energy are also studied.

EVIDENCE FOR THE COEXISTENCE OF INTRINSIC REFLECTION ASYMMETRY AND REFLECTION SYMMETRY IN 155Eu AND 153Eu

1990 ◽  
Vol 05 (13) ◽  
pp. 2677-2686 ◽  
Author(s):  
RAYMOND K. SHELINE ◽  
P. C. SOOD
Keyword(s):  
Ground State ◽  
Magnetic Moments ◽  
Neutron Number ◽  
Parity Doublet ◽  
Absolute Value ◽  
Symmetric Spectra ◽  
Splitting Energy ◽  
Reflection Asymmetry ◽  
The One ◽  
The Eu

The inverted odd-even staggering of the differential radii of the Eu isotopes from neutron number 88 through 93, and the Kπ = 5/2± parity doublets with magnetic moments tending towards the hybridized limit and with connecting enhanced El transitions in l55 Eu and 153 Eu suggest the existence of intrinsic reflection asymmetry in the ground state of the Eu isotopes. The average splitting energy between 3 parity doublets in 155 Eu is 63.8 keV, while it is 97.4 keV for the one parity doublet in 153 Eu . Decoupling parameters of the Kπ = 1/2± parity doublet bands in l55 Eu have opposite signs but are approaching the same absolute value as expected for intrinsic reflection asymmetric nuclei. However, the presence of the 3/2 [411] bands with octupole vibrations ~530 keV above also implies the coexistence of reflection symmetric spectra in the low energy regions of both 155 Eu and 153 Eu .

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