Ab initio calculations of electronic structure, chemical bonding and magnetic properties of Sn1−xCrxO2−y (0.0⩽x⩽0.25; y=0.0625)

2008 ◽  
Vol 403 (21-22) ◽  
pp. 4020-4026
Author(s):  
V.M. Zainullina
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Bonding

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.

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>

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

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>

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