Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

Sharma, P. A.; Kaphle, Gopi Chandra

doi:10.3126/jnphyssoc.v4i1.17338

Cited by 5 publications

(3 citation statements)

References 17 publications

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“…Several theoretical models (Anusionwu et al, 1998;Prasad et al, 1998;Akinlade et al, 2002;Novakovic, 2010;Kumar et al, 2013;Koirala et al, 2013;Singh et al, 2014) have long been proposed to understand the thermodynamic, structural, transport and surface properties of binary liquid alloys. The computational models for the calculation of band structure calculations for binary, ternary and quaternary alloys have also proposed by various authors (Pandey et al, 2014;Poudel & Kaphle, 2016;Kaphle et al, 2012Kaphle et al, & 2015Pandey & Kaphle, 2017;Ghimire et al, 2016;Sharma and Kaphle, 2017;Sedhain and Kaphle, 2017). In present work, we study the concentration dependent mixing properties of liquid Ag-Au at 1350K by the simple statistical model (Singh et al, 1990;.…”

Section: Introductionmentioning

confidence: 85%

Chemical Ordering of Ag-Au Alloys in the Molten State

Koirala

2018

J. Inst. Sci. Tech.

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Simple statistical model has been used to report the thermodynamic, structural, transport and surface properties of liquid Ag-Au alloys at 1350K. In thermodynamic properties we have studied the free energy of mixing, heat of mixing, entropy of mixing and the chemical activity of both components of the alloys. For the structural investigation, our study includes concentration fluctuation in long wave length limit and Warren-Cowley short range order parameter. Viscosity and diffusivity of the alloys have been studied to understand transport properties. The surface behavior has been analyzed by computing surface concentration and surface tension of the alloys. The structural behaviors of the alloys are found to be symmetric with respect to concentrations of the species. The computed results are in good agreement with experimental data. Positive deviation of viscosity isotherms from linear law is observed. Surface tension of the alloys is found to be smaller than ideal values throughout bulk concentration of silver. For all theoretical analysis, concentration independent energy parameter takes important role, which is found to be temperature dependent and finally analysis confirms that presented alloy is hetero-coordinated.

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Section: Introductionmentioning

confidence: 85%

Chemical Ordering of Ag-Au Alloys in the Molten State

Koirala

2018

J. Inst. Sci. Tech.

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“…Band structures along the high symmetry path of the Brillouin zone calculated for the spin-up (α) and spin-down (β) states of the Fe perovskite, presented in figures 2(a) and (b), shows that the α and β states have different band structures which are also different from that of the non-SP calculations. This difference results in magnetic properties [48]. The BSs obtained by SP-mBJ method for the α and β states of the MAFeI 3 perovskite display respectively 2.910 and 0.668 eV band gaps at the Γ point of the reciprocal lattice.…”

Section: Electronic Structurementioning

confidence: 99%

Computational study of iron perovskite CH₃NH₃FeI₃ as an alternative to the lead perovskite CH₃NH₃PbI₃ for application in solar cells

Sabzyan

Ghaderi

2020

J. Phys.: Condens. Matter

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Structural and optical properties of methylammonium iron iodide perovskite CH 3 NH 3 FeI 3 are studied at DFT-PBE(mBJ)/FP-LAPW + lo level of theory to assess feasibility of the replacement of the toxic lead with the non-toxic iron in the perovskite layer of solar cells. Starting from experimental crystal structure of the Pb perovskite, volume and aspect ratio (c/a) and atomic positions are optimized for the CH 3 NH 3 FeI 3 structure, and its electronic and optical characteristics are calculated. An index, measuring the raw optical performance of the light harvesting layer of a solar cell is introduced and calculated for the two Fe and Pb perovskites. Comparative values of this index shows that the iron perovskite CH 3 NH 3 FeI 3 has an acceptable optical performance, ∼61% that of the Pb perovskite CH 3 NH 3 PbI 3 . Analysis of the Brewster angles (θ B ) calculated for the TiO 2 /perovskite and perovskite/spiro interfaces shows that the Fe perovskite solar cell can have better optical harvesting performance by a factor of 1.32, which improves its comparative overall performance up to 80%. As a conclusion, application of iron perovskite CH 3 NH 3 FeI 3 is promising, especially due to its much lower costs and significantly alleviated environmental hazards of the incorporating solar cells.

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“…We believe that present work will assist to guide the scope of finding SGS, among LiMgPdSn-type quaternary Heusler compounds having 26 (or 28) valence electrons in the future. Number of works have been carried out using TBLMTO-ASA approach in ordered binary alloys [13][14], disordered alloys [15], perovskites [16][17] and Heusler alloys [18]. The other motivation or aim is to use TBLMTO-ASA approach on quaternary alloys.…”

Section: Introductionmentioning

confidence: 99%

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

2017

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We study the structural, electronic and magnetic properties of Co-based LiMgPdSn-types of quaternary Heusler compounds (CoFeCrAl, CoFeTiAs, CoFeCrGa, and CoMnVAS) using Density Functional Theory (DFT) implemented on Tight Binding Linear Muffin-Tin Orbital within Atomic Sphere Approximation (TB-LMTO-ASA) Code. The optimized value of lattice parameter for CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs are found to be 5.61A˚, 5.76 A˚, 5.61A˚ and 5.71A˚ , respectively. From the calculation of electronic band structure and spin polarized total density of states (DOS), we found that CoFeCrAl and CoFeCrGa are spin-gapless semiconductors with halfmetallic gap of 0.82eV and 0.25eV respectively. CoFeTiAs half-metal (Nearly spin-gapless semiconductor) with half-metallic gap of 0.38 eV, and CoMnVAs is found to be nearly gapless halfmetal. Magnetic moment of these compounds almost obey the Slater-Pauling rules. All these compounds expected to have high curie temperature which makes them significant for spintroincs/magnetoelectroincs applications.

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Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

Cited by 5 publications

References 17 publications

Chemical Ordering of Ag-Au Alloys in the Molten State

Chemical Ordering of Ag-Au Alloys in the Molten State

Computational study of iron perovskite CH₃NH₃FeI₃ as an alternative to the lead perovskite CH₃NH₃PbI₃ for application in solar cells

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

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Electronic and Magnetic Properties of Half Metallic Heusler Alloy Co2MnSi: A First-Principles Study

Cited by 5 publications

References 17 publications

Chemical Ordering of Ag-Au Alloys in the Molten State

Chemical Ordering of Ag-Au Alloys in the Molten State

Computational study of iron perovskite CH3NH3FeI3 as an alternative to the lead perovskite CH3NH3PbI3 for application in solar cells

First-principles study of structural, electronic and magnetic properties of Co-based quaternary Heusler compounds: CoFeCrAl, CoFeTiAs, CoFeCrGa and CoMnVAs

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Computational study of iron perovskite CH₃NH₃FeI₃ as an alternative to the lead perovskite CH₃NH₃PbI₃ for application in solar cells