Abinitiocalculation of electronic structure, crystal field, and intrinsic magnetic properties ofSm2Fe17,Sm2Fe17N3,Sm2Fe17C3, andSm2Co17

1996 ◽  
Vol 53 (11) ◽  
pp. 7111-7127 ◽  
Author(s):  
Lutz Steinbeck ◽  
Manuel Richter ◽  
Ulrike Nitzsche ◽  
Helmut Eschrig
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Crystal Field

Magnetic properties of organolanthanide(II) complexes, from electronic structure and crystal field effect

2021 ◽  
Author(s):  
Eduardo Solis Céspedes ◽  
Dayán Páez-Hernández
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Crystal Field ◽  
Oxidation State ◽  
Field Effect ◽  
Organometallic Complexes ◽  
Lanthanide Ions ◽  
Crystal Field Effect

Magnetic properties of a series of organometallic complexes [LnCp3 ]- and Ln(CNT)2, were Cp =cyclopentadienyl and CNT = ciclononatetraenyl, of the lanthanide ions in 2+ oxidation state, are theoretically studied...

Modeling the electronic states and magnetic properties derived from the f1 configuration in lanthanocene and actinocene compounds

2017 ◽  
Vol 46 (14) ◽  
pp. 4834-4843 ◽  
Author(s):  
Eduardo Solis-Céspedes ◽  
Dayán Páez-Hernández
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Crystal Field ◽  
Axial Symmetry ◽  
Electronic States ◽  
Theoretical Methods ◽  
Wavefunction Methods

The electronic structure and magnetic properties of a series of Kramers ions with f1 configuration in axial symmetry have been analyzed with a combination of theoretical methods: ab initio relativistic wavefunction methods as well as a crystal-field (CF) model with parameters extracted from the ab initio calculations.

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 and Electronic Structure of Neptunyl(VI) Complexes: Wavefunctions, Orbitals, and Crystal-Field Models

2014 ◽  
Vol 20 (26) ◽  
pp. 7994-8011 ◽  
Author(s):  
Frédéric Gendron ◽  
Dayán Páez-Hernández ◽  
François-Paul Notter ◽  
Ben Pritchard ◽  
Hélène Bolvin ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Crystal Field

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>

Biaxial strain, electric field and interlayer distance-tailored electronic structure and magnetic properties of two-dimensional g-C3N4/Li-adsorbed Cr2Ge2Te6 van der Waals heterostructures

2021 ◽  
Vol 23 (10) ◽  
pp. 6171-6181
Author(s):  
Yaoqi Gao ◽  
Baozeng Zhou ◽  
Xiaocha Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electric Field ◽  
Van Der Waals ◽  
Interlayer Distance ◽  
Two Dimensional ◽  
Biaxial Strain ◽  
Van Der Waals Heterostructures

It is found that the biaxial strain, electric field and interlayer distance can effectively modulate the electronic structure and magnetic properties of two-dimensional van der Waals heterostructures.

Magnetic Properties of Embedded Rh Clusters in Ni Matrix

1995 ◽  
Vol 384 ◽  
Author(s):  
Zhi-Qiang Li ◽  
Yuichi Hashi ◽  
Jing-Zhi Yu ◽  
Kaoru Ohno ◽  
Yoshiyuki Kawazoe
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Density Functional ◽  
Local Density ◽  
Magnetic Moments ◽  
Functional Formalism ◽  
Rhodium Clusters ◽  
Spin Polarized ◽  
Local Density Functional

ABSTRACTThe electronic structure and magnetic properties of rhodium clusters with sizes of 1 - 43 atoms embedded in the nickel host are studied by the first-principles spin-polarized calculations within the local density functional formalism. Single Rh atom in Ni matrix is found to have magnetic moment of 0.45μB. Rh13 and Rhl 9 clusters in Ni matrix have lower magnetic moments compared with the free ones. The most interesting finding is tha.t Rh43 cluster, which is bulk-like nonmagnetic in vacuum, becomes ferromagnetic when embedded in the nickel host.

Electronic structure and magnetic properties of ordered Fe1−xNix and Fe1−x Cox alloys

2005 ◽  
Vol 367 (1-4) ◽  
pp. 61-71 ◽  
Author(s):  
Y. Yang ◽  
C. Jing ◽  
J.G. Yang ◽  
S.X. Cao ◽  
J.C. Zhang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure
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