Local Magnetic Moment

2018 ◽  
pp. 19-62
Materials ◽  
2018 ◽  
Vol 11 (9) ◽  
pp. 1732 ◽  
Author(s):  
Martin Friák ◽  
Anton Slávik ◽  
Ivana Miháliková ◽  
David Holec ◽  
Monika Všianská ◽  
...  

The intermetallic compound Fe 2 AlTi (alternatively Fe 2 TiAl) is an important phase in the ternary Fe-Al-Ti phase diagram. Previous theoretical studies showed a large discrepancy of approximately an order of magnitude between the ab initio computed magnetic moments and the experimentally measured ones. To unravel the source of this discrepancy, we analyze how various mechanisms present in realistic materials such as residual strain effects or deviations from stoichiometry affect magnetism. Since in spin-unconstrained calculations the system always evolves to the spin configuration which represents a local or global minimum in the total energy surface, finite temperature spin effects are not well described. We therefore turn the investigation around and use constrained spin calculations, fixing the global magnetic moment. This approach provides direct insight into local and global energy minima (reflecting metastable and stable spin phases) as well as the curvature of the energy surface, which correlates with the magnetic entropy and thus the magnetic configuration space accessible at finite temperatures. Based on this approach, we show that deviations from stoichiometry have a huge impact on the local magnetic moment and can explain the experimentally observed low magnetic moments.


RSC Advances ◽  
2018 ◽  
Vol 8 (35) ◽  
pp. 19732-19738 ◽  
Author(s):  
Jinsen Han ◽  
Dongdong Kang ◽  
Jiayu Dai

The migration and magnetic properties of the bilayer graphene with intercalation compounds (BGICs) with magnetic elements are theoretically investigated based on first principles study.


RSC Advances ◽  
2017 ◽  
Vol 7 (82) ◽  
pp. 52143-52150
Author(s):  
Zhaofeng Liang ◽  
Haoliang Sun ◽  
Kongchao Shen ◽  
Jinbang Hu ◽  
Bo Song ◽  
...  

Orbital coupling is revealed at the CoPc/Bi(111) interface with the local magnetic moment retained in CoPc.


2011 ◽  
Vol 266 ◽  
pp. 012095 ◽  
Author(s):  
Masato Kotsugi ◽  
Masaki Mizuguchi ◽  
Shigeki Sekiya ◽  
Takuo Ohkouchi ◽  
Takayuki Kojima ◽  
...  

2016 ◽  
Vol 708 ◽  
pp. 37-41
Author(s):  
Muhammad Noor Syazwan Saimin ◽  
Siti Sumaiyah Sheikh Abdul Aziz ◽  
A.M.M. Ali ◽  
Oskar Hasdinor Hassan ◽  
Muhd Zu Azhan Yahya ◽  
...  

In this paper, the effect of substitution of Co by d-valent elements such as Ag and Pt on electronic structure and magnetic properties of full Heusler type Co2FeSi alloys was investigated. Structural study reveals the presence of a small gap in the minority band structure around the vicinity of the Fermi level on Co2FeSi resulting to half-metallic behaviour. However, CoFeSiAg and CoFeSiPt cannot preserved the half-metalicity due to disappearing of the gap in the minority band structure due to the creation of new states around the Fermi level in the minority density of states. The variation in the magnetic moment of Co2FeSi with change of the atoms was attributed to the change in the local magnetic moment of atoms.


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