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.

Electronic Structure and Magnetic Properties of OsCrMnSb and IrCrMnSb from Ab Initio Calculations

SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050031
Author(s):  
F. Z. Abderrahim ◽  
T. Ouahrani ◽  
M. Dergal ◽  
A. Mahmmoudi
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Mechanical Stability ◽  
Heusler Alloys ◽  
Spin Orbit Coupling ◽  
Density Of State ◽  
Half Metallicity ◽  
Half Metallic ◽  
Structure Calculations

The structural, elastic, electronic and magnetic properties of quaternary OsCrMnSb and IrCrMnSb Heusler alloys are performed employing ab initio electronic structure calculations. It has been identified that the YI type is the most stable structure among the three configurations for both OsCrMnSb and IrCrMnSb alloys in the magnetic state. The calculated cubic elastic constants show that these alloys fulfill the mechanical stability criteria. The band structures and density of state calculations reveal the half-metallic (HM) behavior of these alloys with a direct gap, and the half-metallicity is rather originated from the Cr-d states. Results on magnetic properties suggest that OsCrMnSb and IrCrMnSb are HM antiferromagnets. However, the inclusion of spin–orbit coupling affects strongly the IrCrMnSb alloy, losing its HM nature.

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.

Magnetic Properties of Co Nanoparticles: Role of the Coexistence of Different Geometrical Phases

2008 ◽  
Vol 8 (12) ◽  
pp. 6497-6503
Author(s):  
J. M. Montejano-Carrizales ◽  
R. A. Guirado-López
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Electronic Structure Calculations ◽  
Magnetic Anisotropy Energy ◽  
Self Consistent ◽  
Co Nanoparticles ◽  
Spin Moments ◽  
Structure Calculations ◽  
Size And Structure

Following the experimental results of Respaud et al. [Phys. Rev. B 57, 2925 (1998)] we report self-consistent electronic structure calculations in order to analyze the magnetic properties of Co nanoparticles in which a coexistence of bcc and compact (fcc) phases are present within the particles. In all cases, the local spin moments S(i) are found to be saturated (∼1.7 μB) while, in contrast, the local orbital moments L(i) and the magnetic anisotropy energy (MAE) are found to be very sensitive to the size and structure of the systems. Interestingly, we obtain considerably enhanced values for L(i) at the internal bcc/fcc interfaces which can be even larger than at surfaces sites and, in addition, we found that by varying the fraction of bcc and fcc phases within the particles, several reorientations of the magnetization can be induced, a result that could open new possibilities to tune the MAE of magnetic nanoparticles.

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