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.

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.

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

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.

scholarly journals Magnetic exchange interactions in the van der Waals layered antiferromagnet MnPSe3

2021 ◽  
Vol 103 (2) ◽  
Author(s):  
S. Calder ◽  
A. V. Haglund ◽  
A. I. Kolesnikov ◽  
D. Mandrus
Keyword(s):  
Van Der Waals ◽  
Exchange Interactions ◽  
Magnetic Exchange

Tailoring the electronic structure and magnetic properties of pyrochlore Co2Ti1-xGexO4: A GGA+U ab initio study

2021 ◽  
Author(s):  
Sayandeep Ghosh ◽  
Sobhit Singh ◽  
Debashish Das ◽  
Subhradip Ghosh ◽  
Pankaj Kumar Mishra ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study

Electronic structure and effective chemical and magnetic exchange interactions in bcc Fe-Cr alloys

2009 ◽  
Vol 79 (5) ◽  
Author(s):  
P. A. Korzhavyi ◽  
A. V. Ruban ◽  
J. Odqvist ◽  
J.-O. Nilsson ◽  
B. Johansson
Keyword(s):  
Electronic Structure ◽  
Exchange Interactions ◽  
Magnetic Exchange

Ab Initio Study of the Electronic Structure and Magnetic Properties of Vanadium-Doped CdTe with Vacancy Defects

2017 ◽  
Vol 30 (10) ◽  
pp. 2883-2889 ◽  
Author(s):  
Abderrahim Ait Raiss ◽  
Younes Sbai ◽  
Lahoucine Bahmad ◽  
Abdelilah Benyoussef
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Ab Initio Study ◽  
Vacancy Defects
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