High-valent bis(oxo)-bridged dinuclear manganese oxamates: Synthesis, crystal structures, magnetic properties, and electronic structure calculations of bis(μ-oxo)dimanganese(IV) complexes with a binucleating o-phenylenedioxamate ligand

2007 ◽  
Vol 360 (1) ◽  
pp. 221-232 ◽  
Author(s):  
Rafael Ruiz-García ◽  
Emilio Pardo ◽  
M. Carmen Muñoz ◽  
Joan Cano
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Crystal Structures ◽  
Electronic Structure Calculations ◽  
High Valent ◽  
Structure Calculations

scholarly journals Nanocrystals of CuCr2S4−xSex chalcospinels with tunable magnetic properties

2016 ◽  
Vol 4 (16) ◽  
pp. 3628-3639 ◽  
Author(s):  
Karthik Ramasamy ◽  
Hunter Sims ◽  
Sahar Keshavarz ◽  
Nariman Naghibolashrafi ◽  
Arunava Gupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Composition Range ◽  
Electronic Structure Calculations ◽  
Entire Composition Range ◽  
Half Metallic ◽  
Reduced Dimensions ◽  
Structure Calculations

Nanocrystals of magnetic chalcospinels CuCr2S4−xSex (0 ≤ x ≤ 4) have been synthesized over the entire composition range and their magnetic properties investigated. Electronic structure calculations predict metallic characteristics in the bulk and “half-metallic” at reduced dimensions.

Giant contribution of the ligand states to the magnetic properties of the Cr2Ge2Te6 monolayer

2019 ◽  
Vol 21 (18) ◽  
pp. 9597-9604 ◽  
Author(s):  
Kangying Wang ◽  
Sergey Nikolaev ◽  
Wei Ren ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
First Principles ◽  
Molecular Level ◽  
Ferromagnetic Material ◽  
Electronic Structure Calculations ◽  
Two Dimensional ◽  
Structure Calculations

The magnetic properties of Cr2Ge2Te6, an important two-dimensional ferromagnetic material, are investigated at the molecular level by constructing and solving realistic models extracted from first-principles electronic structure calculations.

Electronic Structure Calculations of Ti doped CeFe2

1990 ◽  
Vol 206 ◽  
Author(s):  
P. K. Khowash
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Experimental Investigations ◽  
Electronic And Magnetic Properties ◽  
The Past ◽  
Structure Calculations

ABSTRACTOver the past years, theoretical and experimental investigations have shown that Ce plays an important role in determining the electronic and magnetic properties in CeFe2- Recent experiments indicate that Ce carries a small moment in contrast to the earlier notion of its being non-magnetic. It is also been found that various additives to the intermetallic CeFe2 alloy behave differently when substituted at the Fe site. The magnetization in some cases remains nearly the same whereas in other cases drops off drastically. We report here the effect of Ti impurity substituted at the Fe site in CeFe2.

scholarly journals Magnetism of NaFePO4 and related polyanionic compounds

2018 ◽  
Vol 20 (19) ◽  
pp. 13497-13507 ◽  
Author(s):  
Oier Arcelus ◽  
Sergey Nikolaev ◽  
Javier Carrasco ◽  
Igor Solovyev
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Cathode Material ◽  
First Principles ◽  
Molecular Level ◽  
Electronic Structure Calculations ◽  
Realistic Model ◽  
Model Hamiltonian ◽  
Structure Calculations

The magnetic properties of NaFePO4, an important cathode material for Na-ion batteries, are investigated at the molecular level, by constructing and solving realistic model Hamiltonian, extracted from first-principles electronic structure calculations.

ErNi2.23Al2.77 and YbNi2.31Al2.69 – i3 superstructures of the CaCu5 type

2021 ◽  
Vol 0 (0) ◽  
Author(s):  
Nazar Zaremba ◽  
Ihor Muts ◽  
Volodymyr Pavlyuk ◽  
Viktor Hlukhyy ◽  
Rainer Pöttgen ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Single Crystal ◽  
Crystal Structures ◽  
Electronic Structure Calculations ◽  
Crystal Chemical ◽  
Muffle Furnace ◽  
Space Group ◽  
X Ray ◽  
Structure Calculations

Abstract The title compounds have been synthesized by reaction of the elements in sealed tantalum crucibles in a muffle furnace using special annealing sequences. The crystal structures of YbNi2.31Al2.69 (R1 = 0.0100 for 212 F 2 values and 18 variables) and for ErNi2.23Al2.77 (R1 = 0.0154 for 255 F 2 values and 18 variables) were refined from single crystal X-ray data. They belong to the YNi2Al3 type (i3 superstructure of CaCu5) with the following crystallographic parameters: space group P 6 / m m m $P6/mmm$ , Pearson’s symbol hP18, Z = 3, a = 8.2723(12), c = 4.0672(8) Å, V = 241.03(8) Å3 for YbNi2.31Al2.69 and a = 8.9109(13), c = 4.0669(8) Å, V = 279.66(8) Å3 for ErNi2.23Al2.77. The crystal chemical discussion is supported by electronic structure calculations.

Calculated Transport and Magnetic Properties of some Perovskite Metallic Oxides AMO3

1997 ◽  
Vol 494 ◽  
Author(s):  
G. Santi ◽  
T. Jarlborg
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Structural Deformation ◽  
Fermi Surfaces ◽  
Metallic Oxides ◽  
Self Consistent ◽  
Lmto Method ◽  
Total Energies ◽  
Structure Calculations

ABSTRACTWe study some compounds of the perovskite (or pseudo-cubic perovskite) series AMO3, where M is a transition metal and A is Ca, Sr, or Nd, by LSDA self-consistent electronic structure calculations with the LMTO method. Transport and magnetic properties, as well as Fermi surfaces are calculated. These materials exhibit sharp density of states features in the vicinity of the Fermi level that strongly affect their transport and magnetic properties and make them very sensitive to structural deformation and stoichiometry. Calculated total energies are very close for anti-ferromagnetic and ferromagnetic solutions. This explains qualitatively the magnetoresistive anomalies shown by this family of compounds.

Dipole moment enhanced π−π stacking in fluorophenylacetylenes is carried over from gas-phase dimers to crystal structures propagated through liquid like clusters

2021 ◽  
Author(s):  
Sumitra Singh ◽  
Po-Jen Hsu ◽  
Jer-Lai Kuo ◽  
G. Naresh Patwari
Keyword(s):  
Electronic Structure ◽  
Dipole Moment ◽  
Crystal Structures ◽  
Gas Phase ◽  
Spectroscopic Method ◽  
Double Resonance ◽  
Electronic Structure Calculations ◽  
Π Stacking ◽  
Structural Search ◽  
Structure Calculations

The aggregates of monofluorinated phenylacetylenes in the gas-phase, investigated using the IR-UV double resonance spectroscopic method in combination with extensive structural search and electronic structure calculations, reveal the formation of...

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