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Dergiler / Sakarya University Journal of Science / 2019 / Cilt: 23 Sayı: 4

A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3

Ahmet İYİGÖR
Selgin AL
Sayfa
700–706
Yayın Tarihi
2019-08-01
DOI
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⚡ TL;DR(1 Cümlede Hızlı Çıkarım)

Finally, thermodynamic properties such as entropy and specific heat value and the results are presented.

📌 3 Maddede Bu Makale

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Amaç & Hipotez:A comprehensive study has been carried out in order to reveal physical properties of antiperovskite compound GeNCa3 in the cubic structure.
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Temel Bulgular & Veri:Subsequently, electronic band structures and partial and total densities of states are computed for antiperovskite GeNCa3.
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Sonuç & Katkı:Finally, thermodynamic properties such as entropy and specific heat value and the results are presented.
🔬Tür:Araştırma Makalesi
📍Kapsam:Genişletilmiş Akademik Örneklem
⚙️Değişkenler:first principle calculations · antiperovkites · phonon

Abstract

A comprehensive study has been carried out in order to reveal physical properties of antiperovskite compound GeNCa3 in the cubic structure. This study presents extensive properties including mechanical, electronic, vibrational and thermodynamical by means of generalised approximation approach within the density functional theory. The equilibrium lattice constant and bulk modulus of the compound are obtained via energy-volume data. The mechanical stability evaluation is conducted based on Born’s criteria using elastic constants. Subsequently, electronic band structures and partial and total densities of states are computed for antiperovskite GeNCa3. The electronic band structure of the compound reveals a metallic character with highest contribution to the conductivity Ge 4p and Ca 3d states. Moreover, phonon distribution curve is obtained by employing the linear response technique. The results indicate a dynamically stable compound. Finally, thermodynamic properties such as entropy and specific heat value and the results are presented.

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Bu Makaleye Atıf Yap

İYİGÖR, A., AL, S. (2019). A Comprehensive Study on Physical Properties of Antiperovskite GeNCa3. Sakarya University Journal of Science, Cilt: 23 Sayı: 4, 700–706. https://ajindex.com/articles/942022

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Kaynakça (11)

  1. E. C. C. d. Souza and R. Muccillo, ''Properties and Applications of Perovskite Proton Conductors'', Materials Research, 13, pp. 385-394, 2010.
  2. K. Haddadi, A. Bouhemadou, L. Louail and Y. Medkour, ''Structural, Elastic and Electronic Properties of XNCa3 (X= Ge, Sn and Pb) Compounds'', Solid State Communications, 149, 15-16, pp. 619-624, 2009.
  3. M. Bilal, S. Jalali-Asadabadi, R. Ahmad and I. Ahmad, ''Electronic Properties of Antiperovskite Materials from State-of-the-Art Density Functional Theory'', Journal of Chemistry, 2015, pp. 11, 2015.
  4. R. Sharma, S. Dwivedi and Y. Sharma, ''Hydrides of Ypd3: Electronic Structure and Dynamic Stability'', International Journal of Hydrogen Energy, 40, 2, pp. 1071-1082, 2015.
  5. S. Iqbal, G. Murtaza, R. Khenata, A. Mahmood, A. Yar, et al., ''Electronic and Optical Properties of Ca3mn (M = Ge, Sn, Pb, P, as, Sb and Bi) Antiperovskite Compounds'', Journal of Electronic Materials, 45, 8, pp. 4188-4196, 2016.
  6. M. Y. Chern, D. A. Vennos and F. J. Disalvo, ''Synthesis, Structure, and Properties of Anti-Perovskite Nitrides Ca3mn, M=P, as, Sb, Bi, Ge, Sn, and Pb'', Journal of Solid State Chemistry, 96, 2, pp. 415-425, 1992.
  7. D. Cherrad, D. Maouche, L. Louail and M. Maamache, ''Ab Initio Comparative Study of the Structural, Elastic and Electronic Properties of SnaMn3(a=N,C) Antiperovskite Cubic Compounds'', Solid State Communications, 150, 15, pp. 782-787, 2010.
  8. M. Moakafi, R. Khenata, A. Bouhemadou, F. Semari, A. H. Reshak, et al., ''Elastic, Electronic and Optical Properties of Cubic Antiperovskites Sbnca3 and BiNCa3'', Computational Materials Science, 46, 4, pp. 1051-1057, 2009. A. Bouhemadou and R. Khenata, ''Ab Initio Study of the Structural, Elastic, Electronic and Optical Properties of the Antiperovskite SbNMg3'', Computational Materials Science, 39, 4, pp. 803-807, 2007.
  9. M. Bilal, Saifullah, I. Ahmad, S. Jalali-Asadabadi, R. Ahmad, et al., ''Dft and Post-Dft Studies of Metallic Mxy3-Type Compounds for Low Temperature Te Applications'', Solid State Communications, 243, Supplement C, pp. 28-35, 2016.
  10. S. Lin, Y. Huang, J. Lin, P. Tong, W. Song, et al., ''Role of Chemical Doping on the Enhancement of Thermoelectric Performance in Metal-Based Thermoelectric System SnCCo3'', Journal of Alloys and Compounds, 688, Part A, pp. 565-570, 2016.
  11. R. Iqbal, M. Bilal, S. Jalali-Asadabadi, H. A. RahnamayeAliabad and I. Ahmad, ''Theoretical Investigation of Thermoelectric and Elastic Properties of Intermetallic Compounds Sctm (Tm = Cu, Ag, Au and Pd