Positive correlation between the magnetic moment of Fe and atomic volume in the binary Fe–(Cu, Ag, Au) alloys revealed by ab initio calculations

2007 ◽  
Vol 57 (2) ◽  
pp. 105-108 ◽  
Author(s):  
J.H. Li ◽  
Y. Kong ◽  
K.W. Geng ◽  
B.X. Liu
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Atomic Volume ◽  
Positive Correlation

scholarly journals Unveiling orbital coupling at the CoPc/Bi(111) surface by ab initio calculations and photoemission spectroscopy

RSC Advances ◽  
2017 ◽  
Vol 7 (82) ◽  
pp. 52143-52150
Author(s):  
Zhaofeng Liang ◽  
Haoliang Sun ◽  
Kongchao Shen ◽  
Jinbang Hu ◽  
Bo Song ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Local Magnetic Moment ◽  
Photoemission Spectroscopy

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

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.

Magnetic moment and atomic volume in supersaturated Fe–Cu solid solutions: Ab initiocalculations compared with experiments

2000 ◽  
Vol 15 (3) ◽  
pp. 653-658 ◽  
Author(s):  
Wenqing Zhang ◽  
E. Ma
Keyword(s):  
Ab Initio ◽  
Solid Solutions ◽  
Magnetic Moment ◽  
High Spin State ◽  
Atomic Volume ◽  
Heat Of Mixing ◽  
Full Potential ◽  
Face Centered Cubic ◽  
Generalized Gradient ◽  
Pronounced Increase

The properties of nonequilibrium face-centered-cubic (fcc) and body-centered-cubic (bcc) Fe–Cu alloys were studied using the first-principles full-potential linearized augmented plane wave method within the generalized gradient approximation. The ab initio calculation results are compared quantitatively with the magnetic moment and atomic volume observed for mechanically alloyed FexCu100–x (x = 0 to 100) supersaturated bcc and fcc solid solutions. The calculations show that Cu alloying leads to a small enhancement of the magnetic moment of bcc Fe. The fcc Fe moment, on the other hand, experiences a more pronounced increase into a high-spin state upon alloying with Cu. It reaches approximately the same value as that in the bcc alloys for all Cu concentrations where fcc solutions are obtained in experiments, corroborating previous ab initio calculations using different methods. The magnetic moment increases are accompanied by an atomic volume expansion. Both the calculated moment and volume behavior are in good agreement with those measured for fcc and bcc Fe–Cu solutions. The magnetovolume expansion upon magnetic interaction between the alloyed Fe and Cu, rather than the positive heat of mixing, constitutes the primary reason for the atomic volume increase observed.

Toroidal versus centripetal arrangement of magnetic moment in a Dy4 tetrahedron

2022 ◽  
Author(s):  
Qianqian Yang ◽  
Liviu Ungur ◽  
Liviu Chibotaru ◽  
Jinkui Tang
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Magnetic Investigation

Magnetic investigation and ab initio calculations reveal toroidal arrangement of the magnetic moment rather than centripetal anisotropies in a tetrahedral Dy4 complex.

Ab Initio Study of Magnetic Properties and Phase Diagram of Ni-Mn-Ga Heusler Alloys

2013 ◽  
Vol 738-739 ◽  
pp. 473-477 ◽  
Author(s):  
Mikhail A. Zagrebin ◽  
Vladimir V. Sokolovskiy ◽  
Vasiliy D. Buchelnikov
Keyword(s):  
Experimental Data ◽  
Phase Diagram ◽  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Qualitative Agreement ◽  
Heusler Alloys ◽  
Structural Disorder ◽  
Exchange Parameters

In this work the magnetic properties (exchange parameters, magnetic moment of non-stoichiometric Ni–Mn–Ga Heusler alloys with structural disorder by the help of ab initio calculations have been performed. Theoretical composition dependences of the total magnetic moment are in qualitative agreement in qualitative agreement with experimental data. Calculations of exchange parameters show that interactions between the Mn atoms in regular positions and Mn atoms in Ni and Ga positions are antiferromagnetic.

Magnetic Properties of Polar ZnO Surfaces from Ab-initio Calculations

2011 ◽  
Vol 1370 ◽  
Author(s):  
Guntram Fischer ◽  
Nadiezhda Sanchez ◽  
Waheed A. Adeagbo ◽  
Martin Lüders ◽  
Zdzislawa Szotek ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Oxygen Atom ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Magnetic Force ◽  
Interaction Mechanism ◽  
The Other ◽  
The One ◽  
Exchange Parameters

ABSTRACTWe have studied the effect that applying self-interaction correction (SIC) to oxygen p orbitals has on the magnetic moment formation of three polar ZnO surfaces; all of them being oxygen terminated. For these investigations we have used a multi-code approach. This has allowed us, on the one hand, to relax the surface structure using the pseudopotential code SIESTA. On the other hand, by using the obtained relaxed structures for calculations within the KKR Green’s function formalism, we have been able to apply SIC and use the magnetic force theorem for calculating Heisenberg exchange parameters. The latter contain information about both the strength of the interaction and the interaction mechanism.Our calculations show that all three surfaces are magnetic. In addition, we find that applying SIC is necessary to correctly describe the top oxygen atom of the (0001)-t and (0001)-h surfaces.

Oscillation of the magnetic moment in modulated martensites in Ni2MnGa studied by ab initio calculations

2012 ◽  
Vol 100 (8) ◽  
pp. 084106 ◽  
Author(s):  
Nan Xu ◽  
Jean-Marc Raulot ◽  
Zongbin Li ◽  
Jing Bai ◽  
Yudong Zhang ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Magnetic Moment
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