Geometric and electronic structure and magnetic properties of Fe–Au nanoalloys: insights from ab initio calculations

2015 ◽  
Vol 17 (42) ◽  
pp. 28177-28185 ◽  
Author(s):  
Sampyo Hong ◽  
Talat S. Rahman
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Au Nanoparticles

Fe–Au nanoparticles maintain almost a constant magnetic moment of ∼2.8 μB, which is 27% enhancement from the bulk value.

Ab Initio Study of Magnetic Properties and Phase Diagram of Ni-Mn-Ga Heusler Alloys

2013 ◽  
Vol 738-739 ◽  
pp. 473-477 ◽  
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Qualitative Agreement ◽  
Heusler Alloys ◽  
Structural Disorder ◽  
Exchange Parameters

In this work the magnetic properties (exchange parameters, magnetic moment of non-stoichiometric Ni–Mn–Ga Heusler alloys with structural disorder by the help of ab initio calculations have been performed. Theoretical composition dependences of the total magnetic moment are in qualitative agreement in qualitative agreement with experimental data. Calculations of exchange parameters show that interactions between the Mn atoms in regular positions and Mn atoms in Ni and Ga positions are antiferromagnetic.

scholarly journals Luminescence, Chiroptical, Magnetic and Ab-Initio Crystal-Field Characterizations of an Enantiopure Helicoidal Yb(III) Complex: The Van Vleck Rennaissance

2020 ◽  
Author(s):  
Frédéric Gendron ◽  
Sebastiano Di Pietro ◽  
Laura Abad Galan ◽  
François Riobé ◽  
Virginie Placide ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
High Resolution ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Crystal Field ◽  
Chiroptical Properties ◽  
Spectroscopic Measurements ◽  
Combined Use ◽  
Van Vleck

<p>The electronic structure of a chiral Yb(III)-based complex is fully determined by taking advantage of experimental magnetic, luminescence, and chiroptical characterizations in combination with ab-initio wavefunction calculations. The combined use of these techniques allows determining with high resolution the electronic structure diagram as well as the nature of the different states involved in the magnetic and chiroptical properties of the investigated complex. The different crystal-field pictures deduced from spectroscopic measurements are re-conciliated in light of the magnetic properties and ab-initio results in the frame of the van Vleck initial vision. Advanced ab-initio calculations demonstrate that global chiroptical spectra correspond to the sum of intricated transitions with similar or opposite polarizations.</p>

Magnetic Properties of Polar ZnO Surfaces from Ab-initio Calculations

2011 ◽  
Vol 1370 ◽  
Author(s):  
Guntram Fischer ◽  
Nadiezhda Sanchez ◽  
Waheed A. Adeagbo ◽  
Martin Lüders ◽  
Zdzislawa Szotek ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Oxygen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Magnetic Force ◽  
Interaction Mechanism ◽  
The Other ◽  
The One ◽  
Exchange Parameters

ABSTRACTWe have studied the effect that applying self-interaction correction (SIC) to oxygen p orbitals has on the magnetic moment formation of three polar ZnO surfaces; all of them being oxygen terminated. For these investigations we have used a multi-code approach. This has allowed us, on the one hand, to relax the surface structure using the pseudopotential code SIESTA. On the other hand, by using the obtained relaxed structures for calculations within the KKR Green’s function formalism, we have been able to apply SIC and use the magnetic force theorem for calculating Heisenberg exchange parameters. The latter contain information about both the strength of the interaction and the interaction mechanism.Our calculations show that all three surfaces are magnetic. In addition, we find that applying SIC is necessary to correctly describe the top oxygen atom of the (0001)-t and (0001)-h surfaces.

scholarly journals Electronic Structure and Magnetic Properties of Ce5CuPb3Based on Ab Initio Calculations

2012 ◽  
Vol 121 (5-6) ◽  
pp. 1182-1184
Author(s):  
M. Werwiński ◽  
A. Szajek ◽  
P. Leśniak ◽  
W.L. Malinowski ◽  
M. Stasiak
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio
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