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.

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.

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.

The Supercell Scaling Investigation of Magnetic Properties in Ni-Mn-X (X=Ga, In, Sn, Sb) Heusler Alloys by Means of First-principles Methods

2013 ◽  
Vol 1581 ◽  
Author(s):  
Vasiliy Buchelnikov ◽  
Vladimir Sokolovskiy ◽  
Mikhail Zagrebin ◽  
Sergey Taskaev ◽  
Vladimir Khovaylo ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
First Principles ◽  
Heusler Alloys ◽  
Lattice Parameter ◽  
Spin Polarized ◽  
Equilibrium Lattice Parameter ◽  
Quantum Espresso ◽  
Exchange Parameters

ABSTRACTIn this work we study the influence of supercell scaling on magnetic properties in Ni-Mn-X-Z alloys by means of ab initio calculations with the help of Quantum Espresso PWSCF package and the spin-polarized relativistic Korringa-Kohn-Rostoker (SPR-KKR) code based on DFT approximation. It is shown that the supercell calculations for the equilibrium lattice parameter are coincided with the calculations for simple primitive lattice. The exchange parameters for Ni-Mn-X alloys obtained from supercell calculations are large than calculated for simple primitive lattice.

scholarly journals 4. On a Thermomagnetic Thermoscope

1880 ◽  
Vol 10 ◽  
pp. 538-539
Author(s):  
W. Thomson
Keyword(s):  
Magnetic Moment ◽  
Horizontal Plane ◽  
Hardened Steel ◽  
The Other ◽  
Silk Fibre ◽  
Steel Wires ◽  
The One

This thermoscope is founded on the change produced in the magnetic moment of a steel magnet by change of temperature. Several different forms suggest themselves: the one which seems best adapted to give good results is to be made as follows:—(1.) Prepare an approximately astatic system of two thin, hardened steel wires, r b, r′ b′, each 1 cm. long, one of them, r, b, hung by a single silk fibre, and the other hung bifilarly from it, by fibres about 3 cms. long, so attached that the projections of the two, on a horizontal plane, shall be inclined at an angle of about ·01 of a radian (or ·57°) to one another.

Ab initio calculation of magnetic properties of p-block element doped ZnO

RSC Advances ◽  
2014 ◽  
Vol 4 (85) ◽  
pp. 45598-45602 ◽  
Author(s):  
Palash Nath ◽  
Anirban Chakraborti ◽  
D. Sanyal
Keyword(s):  
Magnetic Properties ◽  
Ab Initio ◽  
Magnetic Moment ◽  
Ab Initio Calculation ◽  
Effective Magnetic Moment ◽  
Block Element ◽  
System P ◽  
Doped Zno

Effective magnetic moment for Zn54O53X (X = B, C, N, F, Al, Si, P, Cl, Ga, Ge, As) system.

scholarly journals Electronic and Magnetic Properties of Li1.5Mn0.5As Alloys in the Cu2Sb Structure

2013 ◽  
Vol 702 ◽  
pp. 231-235 ◽  
Author(s):  
C.Y. Fong ◽  
Liam Damewood ◽  
L.H. Yang ◽  
C. Felser
Keyword(s):  
Crystal Structure ◽  
Magnetic Properties ◽  
Ab Initio ◽  
Lattice Constant ◽  
Magnetic Moments ◽  
The Other ◽  
Half Metallicity ◽  
Ionic Model ◽  
Half Metals ◽  
Ferromagnetic Metals

We investigated two formula-units of Li1.5Mn0.5As alloys, such as Li3MnAs2, in the Cu2Sb crystal structure using an ab-initio algorithm. By interchanging Mn with each Li located at different positions of the Li4As2unit cell, four separate alloys are formed. At the optimized lattice constant, two of these alloys are predicted to be ferromagnetic metals and the other two are half metals. The possibility of half metallicity in the first two is also explored. Both the modified Slater-Pauling-Kübler rule and the ionic model can characterize the magnetic moments of the half metals.

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

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.

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.

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