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.

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

scholarly journals Electronic structure and magnetic exchange interactions of Cr-based van der Waals ferromagnets. A comparative study between CrBr3 and Cr2Ge2Te6

2020 ◽  
Vol 8 (39) ◽  
pp. 13582-13589 ◽  
Author(s):  
Adolfo O. Fumega ◽  
S. Blanco-Canosa ◽  
H. Babu-Vasili ◽  
P. Gargiani ◽  
Hongze Li ◽  
...  
Keyword(s):  
High Pressure ◽  
Magnetic Properties ◽  
Electronic Structure ◽  
Comparative Study ◽  
Ab Initio ◽  
Van Der Waals ◽  
Exchange Interactions ◽  
Magnetic Exchange ◽  
Microscopic Mechanism

Ab initio calculations and high-pressure experiments unveil the microscopic mechanism behind the magnetic properties of two Cr-based van der Waals ferromagnets that have different electronic structure.

scholarly journals Ab Initio Exchange Interactions and Magnetic Properties of Intermetallic Compound Gd2Fe17-XGax

2010 ◽  
Vol 168-169 ◽  
pp. 196-199 ◽  
Author(s):  
E.E. Kokorina ◽  
M.V. Medvedev ◽  
I.A. Nekrasov
Keyword(s):  
Magnetic Properties ◽  
Curie Temperature ◽  
Ab Initio ◽  
Permanent Magnets ◽  
Mean Field Theory ◽  
Mean Field ◽  
Exchange Interactions ◽  
Magnetic Elements ◽  
The Mean ◽  
Fe Ions

Intermetallic compounds R2Fe17 are perspective for applications as permanent magnets. For the practical usage, these systems must have the Curie temperature Tc much higher than room temperature and, preferably, an easy axis anisotropy. Nowadays, the highest Tc among the stoichiometric R2Fe17 materials is 476 K, which is not sufficient. There are two possibilities to increase Tc: substitution of Fe ions with non-magnetic elements or introduction of light elements into interstitial positions. In this work we have focused our attention on the substitution scenario of rising the Curie temperature, which was observed experimentally in the Gd2Fe17-xGax (x=0, 3, 6) compounds. In the framework of the LSDA approach the electronic structure and magnetic properties of the compounds were calculated. Ab initio exchange-interaction parameters for all nearest Fe ions in the Fe sublattice were obtained. Employing the theoretical values of exchange parameters, the Curie temperatures Tc of Gd2Fe17-xGax were estimated within the mean-field theory. The obtained values of Tc agree well with experiment. Also the LSDA computed values of total magnetic moment coincide with the experimental ones.

Structural, thermodynamic, electronic, and magnetic properties of superconducting FeSe-CsCl type: Ab initio searching technique with van der Waals corrections

2021 ◽  
pp. 124708
Author(s):  
Prayoonsak Pluengphon ◽  
Prutthipong Tsuppayakorn-aek ◽  
Burapat Inceesungvorn ◽  
Udomsilp Pinsook ◽  
Thiti Bovornratanaraks
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Van Der Waals ◽  
Electronic And Magnetic Properties ◽  
Cscl Type ◽  
Type Ab

Ab initio study of magnetic properties of Fe1−xGax alloys

2017 ◽  
Author(s):  
M. Matyunina ◽  
V. Sokolovskiy ◽  
M.A. Zagrebin ◽  
V. Buchelnikov
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Ab Initio Study
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