Investigation of the Electronic Structure and Magnetic Properties of Heusler Half-Metallic Alloys at Surfaces and Interfaces

2007 ◽  
Author(s):  
S. V. Eremeev ◽  
S. E. Kulkova ◽  
I. Yu. Smolin ◽  
Theodore E. Simos ◽  
George Maroulis
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Metallic Alloys ◽  
Half Metallic ◽  
Surfaces And Interfaces

scholarly journals Electronic Structure and Energy Band of IIIA Doped Group ZnO Nanosheets

2013 ◽  
Vol 2013 ◽  
pp. 1-6 ◽  
Author(s):  
Xian-Yang Feng ◽  
Zhe Wang ◽  
Chang-Wen Zhang ◽  
Pei-Ji Wang
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Gap ◽  
First Principles ◽  
Energy Band ◽  
Half Metallic ◽  
Electronic And Magnetic Properties ◽  
Zno Nanosheets ◽  
Doped Zno

The electronic and magnetic properties of IIIA group doped ZnO nanosheets (ZnONSs) are investigated by the first principles. The results show that the band gap of ZnO nanosheets increases gradually along with Al, Ga, and In ions occupying Zn sites and O sites. The configuration of Al atoms replacing Zn atoms is more stable than other doped. The system shows half-metallic characteristics for In-doped ZnO nanosheets.

Electronic Structure and Ferromagnetic Properties of Doped Calcium Sulfide Ca1−xTMxS (TM = V, Cr and Co)

SPIN ◽  
2020 ◽  
Vol 10 (02) ◽  
pp. 2050013 ◽  
Author(s):  
Amina Aiche ◽  
Abdelkader Tadjer ◽  
Hadj Moulay Ahmed Mazouz ◽  
Bendouma Doumi ◽  
Houari Khachai
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Double Exchange ◽  
Ferromagnetic State ◽  
Spin Splitting ◽  
Full Potential ◽  
Generalized Gradient ◽  
Metallic Behavior ◽  
Half Metallic

The electronic structure and magnetic properties of diluted Ca[Formula: see text]TMxS (TM[Formula: see text][Formula: see text][Formula: see text]V, Cr and Co) in the rocksalt structure at concentrations [Formula: see text], 0.125 and 0.25 were studied using the full-potential linearized augmented plane wave approximation of the density functional theory with the Wu-Cohen generalized gradient approximation (WC-GGA) and the Tran–Blaha-modified Becke–Johnson (TB-mBJ) potential. Features such as lattice constant, bulk modulus, spin-polarized band structures, total and local densities of states and magnetic properties have been computed. The electronic structure show that Ca[Formula: see text](V, Cr)xS at all the studied concentrations and the diluted Ca[Formula: see text]CoxS with [Formula: see text] compounds are half-metallic ferromagnets with spin polarization of 100%. The calculated total magnetic moments for Ca[Formula: see text]VxS and Ca[Formula: see text]CoxS show the same integer value of 3[Formula: see text][Formula: see text] per formula unit and Ca[Formula: see text]CrxS exhibit a total magnetic moment of 4[Formula: see text][Formula: see text], which confirm the half-metallic behavior of these compounds. We also calculated the values of the band edge spin splitting of the valence and conduction bands and the exchange constants. We have found that the ferromagnetic state is stable by the p-d exchange associated with the double-exchange mechanism. The diluted Ca[Formula: see text](V,Cr,Co)xS are found to be new promising candidates for spintronic applications.

Structural and Magnetic Study on the Effect of Substitution of Cobalt by d-Valent Elements of Co2FeSi Heusler Alloy

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 ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Density Of States ◽  
Magnetic Moment ◽  
Local Magnetic Moment ◽  
Half Metallic ◽  
New States ◽  
Full Heusler

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.

scholarly journals Nanocrystals of CuCr2S4−xSex chalcospinels with tunable magnetic properties

2016 ◽  
Vol 4 (16) ◽  
pp. 3628-3639 ◽  
Author(s):  
Karthik Ramasamy ◽  
Hunter Sims ◽  
Sahar Keshavarz ◽  
Nariman Naghibolashrafi ◽  
Arunava Gupta
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Composition Range ◽  
Electronic Structure Calculations ◽  
Entire Composition Range ◽  
Half Metallic ◽  
Reduced Dimensions ◽  
Structure Calculations

Nanocrystals of magnetic chalcospinels CuCr2S4−xSex (0 ≤ x ≤ 4) have been synthesized over the entire composition range and their magnetic properties investigated. Electronic structure calculations predict metallic characteristics in the bulk and “half-metallic” at reduced dimensions.

FIRST PRINCIPLES STUDY OF ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF HALF-METALLIC FULL-HEUSLER ALLOYS Co2MnSi and Co2FeSi

2010 ◽  
Vol 24 (08) ◽  
pp. 967-978 ◽  
Author(s):  
JINGSHAN QI ◽  
HAILIN YU ◽  
XUEFAN JIANG ◽  
DANING SHI
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Density Functional ◽  
Energy Gap ◽  
Magnetic Moments ◽  
Heusler Alloys ◽  
Lattice Parameters ◽  
Generalized Gradient ◽  
Half Metallicity ◽  
Half Metallic

We present a comprehensive investigation of the equilibrium structural, electronic and magnetic properties of C o2 MnSi and C o2 FeSi by density-functional theory (DFT) within the generalized gradient approximation (GGA) using the projected augmented wave (PAW) method. The on-site Coulomb interaction has also taken into account ( GGA +U) approach to unravel the correlation effects on the electronic structure. The change of the energy gap, "spin gap", Fermi energy level and magnetic moments with the lattice parameters is investigated. We found that the on-site correlation interaction in C o2 FeSi is stronger than in C o2 MnSi . So on-site electronic correlation is necessary for C o2 FeSi and the magnetic moments reproduce experimental results well by GGA +U. Further we also found that a moderate change of the lattice parameters does not change the half-metallic ferromagnet (HMF) behavior for both materials. Appearance of half-metallicity is consistent with the integral magnetic moments, which also agrees with the experiment measurements.

Half-metallic alloys: electronic structure, magnetism and spin polarization

Microscopy ◽  
2005 ◽  
Vol 54 (suppl_1) ◽  
pp. i53-i56 ◽  
Author(s):  
P. H. Dederichs ◽  
I. Galanakis ◽  
Ph. Mavropoulos
Keyword(s):  
Electronic Structure ◽  
Spin Polarization ◽  
Metallic Alloys ◽  
Half Metallic

ELECTRONIC STRUCTURE AND MAGNETIC PROPERTIES OF Co2YZ(Y = Cr, Z = Al, Ga) TYPE HEUSLER COMPOUNDS: A FIRST PRINCIPLE STUDY

2012 ◽  
Vol 26 (08) ◽  
pp. 1250071 ◽  
Author(s):  
D. P. RAI ◽  
A. SHANKAR ◽  
SANDEEP ◽  
M. P. GHIMIRE ◽  
R. K. THAPA
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Magnetic Moments ◽  
Full Potential ◽  
Local Spin Density Approximation ◽  
Heusler Compounds ◽  
Generalized Gradient ◽  
Half Metallic ◽  
Augmented Plane Wave ◽  
3D Elements

The structural optimization was followed by the calculation of electronic structure and magnetic properties on Co 2 CrAl and Co 2 CrGa . The structure optimization was based on generalized gradient approximation (GGA). The calculation of electronic structure was based on full potential linear augmented plane wave (FPLAPW) method within local spin density approximation (LSDA). We studied the electronic structure and magnetic properties. Results of density of states (DOS) and band structures shows that Co 2 CrAl and Co 2 CrGa are half-metallic ferromagnets (HMFS). The calculated magnetic moments of Co 2 CrAl and Co 2 CrGa are 2.915 and 3.075 μ B , respectively. We have calculated the onsite d–d coulomb and exchange interaction (U) For 3d elements like Co and Cr . The strongly localized d states were treated with LSDA+U method.

Electronic Structure and Magnetic Properties of OsCrMnSb and IrCrMnSb from Ab Initio Calculations

SPIN ◽  
2020 ◽  
Vol 10 (04) ◽  
pp. 2050031
Author(s):  
F. Z. Abderrahim ◽  
T. Ouahrani ◽  
M. Dergal ◽  
A. Mahmmoudi
Keyword(s):  
Magnetic Properties ◽  
Electronic Structure ◽  
Ab Initio ◽  
Mechanical Stability ◽  
Heusler Alloys ◽  
Spin Orbit Coupling ◽  
Density Of State ◽  
Half Metallicity ◽  
Half Metallic ◽  
Structure Calculations

The structural, elastic, electronic and magnetic properties of quaternary OsCrMnSb and IrCrMnSb Heusler alloys are performed employing ab initio electronic structure calculations. It has been identified that the YI type is the most stable structure among the three configurations for both OsCrMnSb and IrCrMnSb alloys in the magnetic state. The calculated cubic elastic constants show that these alloys fulfill the mechanical stability criteria. The band structures and density of state calculations reveal the half-metallic (HM) behavior of these alloys with a direct gap, and the half-metallicity is rather originated from the Cr-d states. Results on magnetic properties suggest that OsCrMnSb and IrCrMnSb are HM antiferromagnets. However, the inclusion of spin–orbit coupling affects strongly the IrCrMnSb alloy, losing its HM nature.

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