Structural, Electronic and Magnetic Properties of Nanolayer and Bulk of MnCo2Si and MnFeCoSi Compounds

Izadi, S.; Nourbakhsh, Zahra

doi:10.1007/s10948-010-1026-z

Cited by 12 publications

(6 citation statements)

References 8 publications

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“…In table 1 we present the structural properties (the crystal structure type and the lattice constant) of the lowest energy Heusler phases, obtained by our calculations, for the compounds considered here. The trends in the structure types can be understood from the following empirical rule based on the electronegativities of the constituents, which has been successful in explaining the structural preferences for a number of Heusler intermetallics [35][36][37][38][39][40][41][42][43][44][45][46][47]: if the main group element is fixed at 4a site, the 4b site should be occupied by the least electronegative element of the remaining three transitionmetal atoms [48]. From our results, we find that, except for Mn 2 NbZ, X 2 MoZ (X=Mn, Fe, Co) and Co 2 TcAl, this rule explains the structure types for all other compounds.…”

Section: Resultsmentioning

confidence: 99%

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Ghosh¹,

Ghosh²

2019

Phys. Scr.

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Employing ab initio electronic structure calculations we extensively study ternary Heusler compounds having the chemical formula X2X Z, where X = Mn, Fe or Co; Z = Al or Si; and X changes along the row of 4d transition metals. A comprehensive overview of these compounds, addressing the trends in structural, electronic, magnetic properties and Curie temperature is presented here along with the search for new materials for spintronics applications. A simple picture of hybridization of the d orbitals of the neighboring atoms is used to explain the origin of the half-metallic gap in these compounds. We show that arrangements of the magnetic atoms in different Heusler lattices are largely responsible for the interatomic exchange interactions that are correlated with the features in their electronic structures as well as possibility of half-metallicity. We find seven half-metallic magnets with 100% spin polarization. We identify few other compounds with high spin polarisation as "near half-metals" which could be of potential use in applications as well. We find that the major features in the electronic structures remain intact if a 3d X constituent is replaced with an isoelectronic 4d, implying that the total number of valence electrons can be used as a predictor of half-metallic nature in compounds from Heusler family.

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Section: Resultsmentioning

confidence: 99%

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Ghosh¹,

Ghosh²

2019

Phys. Scr.

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“…The sequence of the atoms along the fcc cube's diagonal is X-Y-X 0 -Z which is energetically the most stable. 19 A few LiMgPdSn-type half-metallic compounds have been studied, 18,20,21 and a recent study showed that one can also find SGS among them. 22 In this communication, we have used the full-potential nonorthogonal local-orbital minimumbasis band structure scheme (FPLO) 23 within the generalized gradient approximation (GGA) 24 compounds where X ¼ Co, Fe, Mn, or Cr, Z ¼ Al, Si or As and Y is a transition-metal atom with valence smaller than X and X 0 in each case.…”

Section: Introductionmentioning

confidence: 99%

Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: Half-metallicity, spin-gapless and magnetic semiconductors

Özdoğan

Şaşıoğlu

Galanakis

2013

Journal of Applied Physics

340

178

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We employ ab-initio electronic structure calculations to study 60 LiMgPdSn-type (also known as LiMgPdSb-type) quaternary Heusler compounds. All compounds obey the Slater-Pauling rule with diverse electronic and magnetic properties. 41 compounds are found to be half-metals, 8 spingapless semiconductors, and 9 semiconductors. CoVTiAl and CrVTiAl compounds are identified as ferromagnetic and antiferromagnetic semiconductors, respectively, with large energy gaps in both spin directions. All magnetic compounds are expected to have high Curie temperatures making them suitable for spintronics/magnetoelectronics applications. V C 2013 AIP Publishing LLC.

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“…If one of the X atoms is replaced by a different transition metal element X', new equiatomic quaternary Heusler alloys (EQHAs) are obtained with a structure of XX'YZ and a stoichiometric ratio of 1:1:1:1 to allocate the F4-3m (226) space group. [1][2][3][4][5][6][7][8][9][10] Researches on quaternary Heusler compounds reveal excellent halfmetallic behaviors, [11][12][13][14] high Currie temperature, 15,16 and gap-free semiconductor properties 2,17,18 for this class of materials to introduce these compounds to be suitable for spintronics-based applications. 19,20 For example, the integer value of the magnetic moment for CoFeCrGe confirms the half-metallic behavior in this compound.…”

Section: Introductionmentioning

confidence: 99%

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

et al. 2021

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Quaternary Heusler alloys (QHAs) with their unique properties have the ability to absorb and store hydrogen to be used as hydrogen storage sources. In the present work, based on the calculations of the density theory of the effects of hydrogen adsorption on the properties of the half-metal and the electron transport behavior of the thin film CoRhMnSi alloy [001] was investigated. CoRhMnSi is a ferromagnetic half-metallic compound that crystallizes in a LiMgPdSn-type cube structure and only its two phases [001] named β and γ under hydrogen adsorption still retain their metallic properties with band gaps of 0.81 and 0.39 eV in the minor spin, have maintained. Examination of thermodynamic phase diagrams shows that these films are stable in thermodynamic conditions. Investigation of thermoelectric properties of these compounds also shows that the highest figure of merit values of 0.99 for the CoRhMnSi bulk and 0.81 for the γ phase occurs in the room temperature range.

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Structural, Electronic and Magnetic Properties of Nanolayer and Bulk of MnCo2Si and MnFeCoSi Compounds

Cited by 12 publications

References 8 publications

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Systematic understanding of half-metallicity of ternary compounds in Heusler and Inverse Heusler structures with 3d and 4d elements

Slater-Pauling behavior in LiMgPdSn-type multifunctional quaternary Heusler materials: Half-metallicity, spin-gapless and magnetic semiconductors

Hydrogen effect on half‐metallic and thermoelectric properties of CoRhMnSi [001] film

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