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Investigation of structural, magnetic, mechanical, electronic and thermal properties of new quaternary Heusler: KMgNZ (Z=O or S).

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Title: Investigation of structural, magnetic, mechanical, electronic and thermal properties of new quaternary Heusler: KMgNZ (Z=O or S).
Authors: Meghchouche, H.1 (AUTHOR), Labidi, M.1,2 (AUTHOR) m.labidi@esti-annaba.dz, Amara, A.3 (AUTHOR), Labidi, S.1 (AUTHOR), Masrour, R.1,4 (AUTHOR) rachidmasrour@hotmail.com
Source: Physica B. Aug2024, Vol. 686, pN.PAG-N.PAG. 1p.
Subjects: Poisson's ratio, Bulk modulus, Elastic constants, Modulus of rigidity, Heat capacity, Heusler alloys, Thermal properties
Abstract: The structural stability as well as the mechanical, magnetoelectronic and thermal properties of the quaternary Heusler KMgNZ (Z = O or S) were studied using first principles approach based on the DFT implemented in Wien2k code. The exchange-correlation potential is treated by PBE-GGA. The calculated negative formation energies for both materials corroborate their thermodynamic stability. Moreover, the derived elastic constants support the mechanical stabilities of the latter compounds. On the other hand, the density of states of the studied materials shows that both compounds are half-metallic ferromagnets. The total magnetic moments for both compounds are mainly originated from N atom, and its integer value followed the Slater-Pauling rule. The calculated half-metallic gaps are found for two systems. The three-dimensional plots of different mechanical moduli exhibit that the bulk modulus is isotropic, whereas Young's modulus, Poisson's ratio and shear modulus of both compounds are highly anisotropic. The effects of temperature and pressure on the heat capacity, thermal expansion coefficient and Debye temperature are also studied. [ABSTRACT FROM AUTHOR]
Copyright of Physica B is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.)
Database: Engineering Source
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DbLabel: Engineering Source
An: 177394764
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  Label: Title
  Group: Ti
  Data: Investigation of structural, magnetic, mechanical, electronic and thermal properties of new quaternary Heusler: KMgNZ (Z=O or S).
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  Data: <searchLink fieldCode="AR" term="%22Meghchouche%2C+H%2E%22">Meghchouche, H.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Labidi%2C+M%2E%22">Labidi, M.</searchLink><relatesTo>1,2</relatesTo> (AUTHOR)<i> m.labidi@esti-annaba.dz</i><br /><searchLink fieldCode="AR" term="%22Amara%2C+A%2E%22">Amara, A.</searchLink><relatesTo>3</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Labidi%2C+S%2E%22">Labidi, S.</searchLink><relatesTo>1</relatesTo> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Masrour%2C+R%2E%22">Masrour, R.</searchLink><relatesTo>1,4</relatesTo> (AUTHOR)<i> rachidmasrour@hotmail.com</i>
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  Data: <searchLink fieldCode="JN" term="%22Physica+B%22">Physica B</searchLink>. Aug2024, Vol. 686, pN.PAG-N.PAG. 1p.
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  Data: <searchLink fieldCode="DE" term="%22Poisson's+ratio%22">Poisson's ratio</searchLink><br /><searchLink fieldCode="DE" term="%22Bulk+modulus%22">Bulk modulus</searchLink><br /><searchLink fieldCode="DE" term="%22Elastic+constants%22">Elastic constants</searchLink><br /><searchLink fieldCode="DE" term="%22Modulus+of+rigidity%22">Modulus of rigidity</searchLink><br /><searchLink fieldCode="DE" term="%22Heat+capacity%22">Heat capacity</searchLink><br /><searchLink fieldCode="DE" term="%22Heusler+alloys%22">Heusler alloys</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+properties%22">Thermal properties</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: The structural stability as well as the mechanical, magnetoelectronic and thermal properties of the quaternary Heusler KMgNZ (Z = O or S) were studied using first principles approach based on the DFT implemented in Wien2k code. The exchange-correlation potential is treated by PBE-GGA. The calculated negative formation energies for both materials corroborate their thermodynamic stability. Moreover, the derived elastic constants support the mechanical stabilities of the latter compounds. On the other hand, the density of states of the studied materials shows that both compounds are half-metallic ferromagnets. The total magnetic moments for both compounds are mainly originated from N atom, and its integer value followed the Slater-Pauling rule. The calculated half-metallic gaps are found for two systems. The three-dimensional plots of different mechanical moduli exhibit that the bulk modulus is isotropic, whereas Young's modulus, Poisson's ratio and shear modulus of both compounds are highly anisotropic. The effects of temperature and pressure on the heat capacity, thermal expansion coefficient and Debye temperature are also studied. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Physica B is the property of Elsevier B.V. and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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RecordInfo BibRecord:
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      – Type: doi
        Value: 10.1016/j.physb.2024.416080
    Languages:
      – Code: eng
        Text: English
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        PageCount: 1
        StartPage: N.PAG
    Subjects:
      – SubjectFull: Poisson's ratio
        Type: general
      – SubjectFull: Bulk modulus
        Type: general
      – SubjectFull: Elastic constants
        Type: general
      – SubjectFull: Modulus of rigidity
        Type: general
      – SubjectFull: Heat capacity
        Type: general
      – SubjectFull: Heusler alloys
        Type: general
      – SubjectFull: Thermal properties
        Type: general
    Titles:
      – TitleFull: Investigation of structural, magnetic, mechanical, electronic and thermal properties of new quaternary Heusler: KMgNZ (Z=O or S).
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            NameFull: Meghchouche, H.
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            – D: 01
              M: 08
              Text: Aug2024
              Type: published
              Y: 2024
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              Value: 686
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