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First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy2Bi2Fe4O12 ferromagnetic semiconductor.

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Title: First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy2Bi2Fe4O12 ferromagnetic semiconductor.
Authors: Garrido, L C (AUTHOR), Toro, C E Deluque (AUTHOR), Díaz, I (AUTHOR), Téllez, D A Landínez (AUTHOR), Roa-Rojas, J (AUTHOR) jroar@unal.edu.co
Source: Semiconductor Science & Technology. Sep2021, Vol. 36 Issue 9, p1-9. 9p.
Subjects: Thermophysical properties, Poisson's ratio, Ab-initio calculations, Density wave theory, Equations of state, Thermal properties, Specific heat
Abstract: Ab initio calculations of mechanic, electronic and thermodynamic properties for the perovskite Dy2Bi2Fe4O12 oxide compound are reported. The mechanical analysis showed that the material presents elastic anisotropy, with Poisson and Pugh ratios typical of a ductile material, which is due to the possibility of shear between structural cells. The band structure calculations were carried out through first principles calculations, using the formalism of the Functional Density Theory and the Flat Wave and Pseudopotential method through the VASP code. The exchange and correlation energy was described by the Generalized Gradient Approximation, including spin polarization and the Hubbard's potential correction due to the presence of Fe-3d orbitals. The semiconductor behaviour of the material was established since a band gap of 1.76 eV was obtained. The material evidenced a ductile mechanical nature due to the tendency to respond to shear stresses and a hardness value that is consistent with reports made for other perovskite-type materials. The dependence of specific heat with respect to temperature and pressure, thus such as the coefficient of thermal expansion, the Debye temperature and the Grüneisen parameter, were calculated from the equation of state, using the quasi-harmonic Debye model. Changes in temperature and pressure modify the vibrations in the interatomic bonds, directly affecting the thermodynamic properties of the material. The theoretical results obtained are comparable with the experimental values obtained in the literature for this material reported as a ferromagnetic semiconductor. [ABSTRACT FROM AUTHOR]
Copyright of Semiconductor Science & Technology is the property of IOP Publishing 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.)
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DbLabel: Engineering Source
An: 152078080
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  Data: First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy<subscript>2</subscript>Bi<subscript>2</subscript>Fe<subscript>4</subscript>O<subscript>12</subscript> ferromagnetic semiconductor.
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  Data: <searchLink fieldCode="AR" term="%22Garrido%2C+L+C%22">Garrido, L C</searchLink> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Toro%2C+C+E+Deluque%22">Toro, C E Deluque</searchLink> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Díaz%2C+I%22">Díaz, I</searchLink> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Téllez%2C+D+A+Landínez%22">Téllez, D A Landínez</searchLink> (AUTHOR)<br /><searchLink fieldCode="AR" term="%22Roa-Rojas%2C+J%22">Roa-Rojas, J</searchLink> (AUTHOR)<i> jroar@unal.edu.co</i>
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  Data: <searchLink fieldCode="JN" term="%22Semiconductor+Science+%26+Technology%22">Semiconductor Science & Technology</searchLink>. Sep2021, Vol. 36 Issue 9, p1-9. 9p.
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  Data: <searchLink fieldCode="DE" term="%22Thermophysical+properties%22">Thermophysical properties</searchLink><br /><searchLink fieldCode="DE" term="%22Poisson's+ratio%22">Poisson's ratio</searchLink><br /><searchLink fieldCode="DE" term="%22Ab-initio+calculations%22">Ab-initio calculations</searchLink><br /><searchLink fieldCode="DE" term="%22Density+wave+theory%22">Density wave theory</searchLink><br /><searchLink fieldCode="DE" term="%22Equations+of+state%22">Equations of state</searchLink><br /><searchLink fieldCode="DE" term="%22Thermal+properties%22">Thermal properties</searchLink><br /><searchLink fieldCode="DE" term="%22Specific+heat%22">Specific heat</searchLink>
– Name: Abstract
  Label: Abstract
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  Data: Ab initio calculations of mechanic, electronic and thermodynamic properties for the perovskite Dy2Bi2Fe4O12 oxide compound are reported. The mechanical analysis showed that the material presents elastic anisotropy, with Poisson and Pugh ratios typical of a ductile material, which is due to the possibility of shear between structural cells. The band structure calculations were carried out through first principles calculations, using the formalism of the Functional Density Theory and the Flat Wave and Pseudopotential method through the VASP code. The exchange and correlation energy was described by the Generalized Gradient Approximation, including spin polarization and the Hubbard's potential correction due to the presence of Fe-3d orbitals. The semiconductor behaviour of the material was established since a band gap of 1.76 eV was obtained. The material evidenced a ductile mechanical nature due to the tendency to respond to shear stresses and a hardness value that is consistent with reports made for other perovskite-type materials. The dependence of specific heat with respect to temperature and pressure, thus such as the coefficient of thermal expansion, the Debye temperature and the Grüneisen parameter, were calculated from the equation of state, using the quasi-harmonic Debye model. Changes in temperature and pressure modify the vibrations in the interatomic bonds, directly affecting the thermodynamic properties of the material. The theoretical results obtained are comparable with the experimental values obtained in the literature for this material reported as a ferromagnetic semiconductor. [ABSTRACT FROM AUTHOR]
– Name: AbstractSuppliedCopyright
  Label:
  Group: Ab
  Data: <i>Copyright of Semiconductor Science & Technology is the property of IOP Publishing 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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        Value: 10.1088/1361-6641/ac1311
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        Text: English
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      – SubjectFull: Thermophysical properties
        Type: general
      – SubjectFull: Poisson's ratio
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      – SubjectFull: Ab-initio calculations
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      – SubjectFull: Thermal properties
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      – SubjectFull: Specific heat
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      – TitleFull: First-principles calculations to investigate elastic, electronic and thermophysical properties of the Dy2Bi2Fe4O12 ferromagnetic semiconductor.
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              M: 09
              Text: Sep2021
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              Y: 2021
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