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Yarı-Heusler LiScPb yarıiletkeni üzerine bir ilk ilkesel araştırma

Year 2017, Volume: 21 Issue: 6, 1278 - 1285, 01.12.2017
https://doi.org/10.16984/saufenbilder.287816

Abstract

Bir ilk-ilkesel çalışması olan
yarı-Heusler (HH) LiScPb yarıiletkeninin yapısal, elastik, elektronik,
titreşimsel, termodinamik ve optik özellikleri yoğunluk fonksiyoneli teorisine
dayanan düzlem dalga-pseudo potansiyel tekniği kullanılarak rapor edilmiştir.
Elastik özellikler ikinci mertebeden elastik sabitleri kullanılarak sunulmuştur.
Elektronik bant yapısı hesaplamaları kısmi durum yoğunlukları ile elde
edilmiştir. Yarı-Heusler (HH) LiScPb yarıiletkeninin optiksel özellikleri
araştırılmıştır ve bu çalışmada kırılma indisi, sönüm katsayısı, yansıma ve
kayıp fonksiyonu dielektrik fonksiyonları kullanılarak belirlenmiştir.
Yarı-Heusler (HH) LiScPb yarıiletkeninin kararlılığını değerlendirmek için
fonon hesaplamaları dikkate alınmıştır. Ayrıca, sistemin serbest enerjisi,
entropisi ve ısı sıcaklığı artan sıcaklık değerleri altında araştırılmıştır.

References

  • [1] F. Casper, T. Graf, S. Chadov, B. Balke and C. Felser. Semicond. Sci. Technol. 27 (2012) 063001.
  • [2] N. Shutoh and S. Sakurada. Journal of Alloys and Compounds 389 (2005) 204-208.
  • [3] H. Muta, T. Kanemitsu, K. Kurosaki, S. Yamanaka. J. Alloys Compounds 469 (2009) 50-55.
  • [4] W. Xie, A. Weidenkaff, X. Tang, Q. Zhang, J. Poon and T.M. Tritt. Nanomaterials 2 (2012) 379-412.
  • [5] D. Kieven and R. Klenk. Phys. Rev. B 81 (2010) 075208.
  • [6] D. Xiao, Y. Yao, W. Feng, J. Wen, W. Zhu, X-Q. Chen, G.M. Stocks, Z. Zhang. Phys. Rev. Lett. 105 (2010) 096404.
  • [7] T. Gruhn. Phys. Rev. B 82 (2010) 125210.
  • [8] H. Mehnane, B. Bekkouche, S. Kacimi, A. Hallouche, M. Djermouni. Superlattices and Microstructures 51 (2012) 772-784.
  • [9] S. Kacimi, H. Mehnane, A. Zaoui. Journal of Alloys and Compounds 587 (2014) 451-458.
  • [10] C. Kandpal, C. Felser, R. Seshadri. J. Phys. D 39 (2006) 776.

A first-principles investigation on a Half-Heusler liscpb semiconductor

Year 2017, Volume: 21 Issue: 6, 1278 - 1285, 01.12.2017
https://doi.org/10.16984/saufenbilder.287816

Abstract

A first-principles study of structural, elastic, electronic,
vibrational, thermodynamic and optical properties of a half-Heusler (HH) LiScPb
semiconductor has been reported using the plane-wave pseudo-potential technique
based on density functional theory (DFT). The elastic properties are
represented using second-order elastic constants. The electronic band structure
calculations are obtained with partial density of states. Optical properties of
HH-LiScPb semiconductor are also investigated and related parameters such as
refraction index, extinction coefficient, reflectivity and loss function are
determined using dielectric functions in this study. Phonon calculations have
been taken into account to evaluate the stability of half-Heusler (HH) LiScPb
semiconductor. Also, the system's free energy, entropy and heat capacity were
investigated under increasing temperature values.

References

  • [1] F. Casper, T. Graf, S. Chadov, B. Balke and C. Felser. Semicond. Sci. Technol. 27 (2012) 063001.
  • [2] N. Shutoh and S. Sakurada. Journal of Alloys and Compounds 389 (2005) 204-208.
  • [3] H. Muta, T. Kanemitsu, K. Kurosaki, S. Yamanaka. J. Alloys Compounds 469 (2009) 50-55.
  • [4] W. Xie, A. Weidenkaff, X. Tang, Q. Zhang, J. Poon and T.M. Tritt. Nanomaterials 2 (2012) 379-412.
  • [5] D. Kieven and R. Klenk. Phys. Rev. B 81 (2010) 075208.
  • [6] D. Xiao, Y. Yao, W. Feng, J. Wen, W. Zhu, X-Q. Chen, G.M. Stocks, Z. Zhang. Phys. Rev. Lett. 105 (2010) 096404.
  • [7] T. Gruhn. Phys. Rev. B 82 (2010) 125210.
  • [8] H. Mehnane, B. Bekkouche, S. Kacimi, A. Hallouche, M. Djermouni. Superlattices and Microstructures 51 (2012) 772-784.
  • [9] S. Kacimi, H. Mehnane, A. Zaoui. Journal of Alloys and Compounds 587 (2014) 451-458.
  • [10] C. Kandpal, C. Felser, R. Seshadri. J. Phys. D 39 (2006) 776.
There are 10 citations in total.

Details

Subjects Metrology, Applied and Industrial Physics
Journal Section Research Articles
Authors

Yesim Mogulkoc

Yasemin Ciftci

Publication Date December 1, 2017
Submission Date January 24, 2017
Acceptance Date July 24, 2017
Published in Issue Year 2017 Volume: 21 Issue: 6

Cite

APA Mogulkoc, Y., & Ciftci, Y. (2017). A first-principles investigation on a Half-Heusler liscpb semiconductor. Sakarya University Journal of Science, 21(6), 1278-1285. https://doi.org/10.16984/saufenbilder.287816
AMA Mogulkoc Y, Ciftci Y. A first-principles investigation on a Half-Heusler liscpb semiconductor. SAUJS. December 2017;21(6):1278-1285. doi:10.16984/saufenbilder.287816
Chicago Mogulkoc, Yesim, and Yasemin Ciftci. “A First-Principles Investigation on a Half-Heusler Liscpb Semiconductor”. Sakarya University Journal of Science 21, no. 6 (December 2017): 1278-85. https://doi.org/10.16984/saufenbilder.287816.
EndNote Mogulkoc Y, Ciftci Y (December 1, 2017) A first-principles investigation on a Half-Heusler liscpb semiconductor. Sakarya University Journal of Science 21 6 1278–1285.
IEEE Y. Mogulkoc and Y. Ciftci, “A first-principles investigation on a Half-Heusler liscpb semiconductor”, SAUJS, vol. 21, no. 6, pp. 1278–1285, 2017, doi: 10.16984/saufenbilder.287816.
ISNAD Mogulkoc, Yesim - Ciftci, Yasemin. “A First-Principles Investigation on a Half-Heusler Liscpb Semiconductor”. Sakarya University Journal of Science 21/6 (December 2017), 1278-1285. https://doi.org/10.16984/saufenbilder.287816.
JAMA Mogulkoc Y, Ciftci Y. A first-principles investigation on a Half-Heusler liscpb semiconductor. SAUJS. 2017;21:1278–1285.
MLA Mogulkoc, Yesim and Yasemin Ciftci. “A First-Principles Investigation on a Half-Heusler Liscpb Semiconductor”. Sakarya University Journal of Science, vol. 21, no. 6, 2017, pp. 1278-85, doi:10.16984/saufenbilder.287816.
Vancouver Mogulkoc Y, Ciftci Y. A first-principles investigation on a Half-Heusler liscpb semiconductor. SAUJS. 2017;21(6):1278-85.