Magnetic properties and exchange interactions in TbNi5−xMx (M=Co and Fe) compounds: Ab initio calculations

2011 ◽  
Vol 109 (7) ◽  
pp. 07E152 ◽  
Author(s):  
A. V. Lukoyanov ◽  
Arabinda Haldar ◽  
A. Das ◽  
Ajaya K. Nayak ◽  
K. G. Suresh ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Exchange Interactions

Ab initio calculations of exchange interactions, Magnetic and optical properties of (Cu,TM)AlO2 (TM: Ti, V, Cr, Mn and Fe,): LDA and SIC approximation

Optik ◽  
2016 ◽  
Vol 127 (17) ◽  
pp. 6991-6996 ◽  
Author(s):  
Ayoub Laghrissi ◽  
El Mehdi Salmani ◽  
Mustapha Dehmani ◽  
Hamid Ez-Zahraouy ◽  
Abdelilah Benyoussef
Keyword(s):  
Optical Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Exchange Interactions

Study of Electronic and Magnetic Properties of Zn1−x M x O (M = Mn and Cr) by ab initio Calculations

2013 ◽  
Vol 26 (12) ◽  
pp. 3469-3474 ◽  
Author(s):  
A. Rkhioui ◽  
R. Masrour ◽  
E. K. Hlil ◽  
L. Bahmad ◽  
M. Hamedoun ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Electronic And Magnetic Properties

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 Slow Relaxation of the Magnetization in Bis-Decorated Chiral Helicene-Based Coordination Complexes of Lanthanides

2018 ◽  
Vol 4 (3) ◽  
pp. 39 ◽  
Author(s):  
Jessica Flores Gonzalez ◽  
Vincent Montigaud ◽  
Nidal Saleh ◽  
Olivier Cador ◽  
Jeanne Crassous ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Single Molecule ◽  
Crystalline Phase ◽  
Coordination Complexes ◽  
Slow Relaxation ◽  
Single Molecule Magnets ◽  
Racemic Form

The complexes [Ln2(hfac)6(L)]·nC6H14 (Ln = Dy (1) n = 0, Yb (2) n = 1) with the L chiral 3,14-di-(2-pyridyl)-4,13-diaza[6]helicene ligand (hfac− = 1,1,1,5,5,5-hexafluoroacetylacetonate) have been synthesized in their racemic form and structurally and magnetically characterized. Both complexes behave as field-induced single molecule magnets in the crystalline phase. These magnetic properties were rationalized by ab initio calculations.

Study of the Magnetic Properties of CdMnTe1−y N y and CdMnTe with Defects by Ab Initio Calculations

2015 ◽  
Vol 28 (12) ◽  
pp. 3545-3552 ◽  
Author(s):  
A. Ait Raiss ◽  
Y. Sbai ◽  
Z. Zarhri ◽  
L. Bahmad ◽  
A. Benyoussef
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio

Ligand field fine-tuning on the modulation of the magnetic properties and relaxation dynamics of dysprosium(iii) single-ion magnets (SIMs): synthesis, structure, magnetism and ab initio calculations

2017 ◽  
Vol 5 (6) ◽  
pp. 1369-1382 ◽  
Author(s):  
Sheng Zhang ◽  
Haipeng Wu ◽  
Lin Sun ◽  
Hongshan Ke ◽  
Sanping Chen ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Theoretical Investigation ◽  
Fine Tuning ◽  
Ligand Field ◽  
Relaxation Dynamics ◽  
Controllable Synthesis

For dysprosium(iii) single-ion magnets (SIMs), it is crucial to explore their controllable synthesis and conduct a systematic theoretical investigation.

Tuning magnetic properties of antiferromagnetic chains by exchange interactions: ab initio studies

2015 ◽  
Vol 17 (39) ◽  
pp. 26302-26306 ◽  
Author(s):  
Kun Tao ◽  
Qing Guo ◽  
Puru Jena ◽  
Desheng Xue ◽  
Valeri S. Stepanyuk
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Spin State ◽  
Exchange Interactions

The possibility of using exchange interactions to manipulate the spin state of an antiferromagnetic nanostructure is explored using ab initio calculations.

Ab-initio modeling of Fe-Mn based alloys and nanoclusters

2011 ◽  
Vol 1296 ◽  
Author(s):  
Peter Entel ◽  
Denis Comtesse ◽  
Heike C. Herper ◽  
Markus E. Gruner ◽  
Mario Siewert ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Finite Temperature ◽  
Large Scale ◽  
Exchange Interactions ◽  
The Novel ◽  
Magnetic Exchange ◽  
Simulation Tools ◽  
Transition Metal Alloys ◽  
Structural And Magnetic Properties

ABSTRACTNew methods in steel design and basic understanding of the novel materials require large scale ab initio calculations of ground state and finite temperature properties of transition metal alloys. In this contribution we present ab initio modeling of the structural and magnetic properties of XYZ compounds and alloys where X, Y = Mn, Fe, Co Ni and Z = C, Si with emphasis on the Fe-Mn steels. The optimization of structural and magnetic properties is performed by using different simulation tools. In particular, the finite-temperature magnetic properties are simulated using a Heisenberg model with magnetic exchange interactions from first-principles calculations. Part of the calculations are extended to the nanoparticle range showing how ferromagnetic and antiferromagnetic trends influence the nucleation, morphologies and growth of Fe-Mn-based nanoparticles.

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