Yoğunluk fonksiyonel teorisi (YFT) kullanılarak DyCuPb ve YCuPb bileşiklerinin yapısal, elektronik ve manyetik özelliklerinin incelenmesi
Abstract
Bu çalışmada XCuPb (X= Dy, Y) bileşiklerinin yapısal, manyetik ve elektronik özellikleri Yoğunluk Fonksiyonel Teorisi, FPLAPW metodu ile Wien2k kodu kullanılarak incelendi. Yapısal optimizasyon PBE-GGA potansiyeli kullanılarak yapıldı. Yapısal optimizasyondan birim hücre parametreleri ve toplam enerji belirlendi. Yapıların durum DOS eğrisi ve spin yönelimine bağlı olarak elektronik band grafiği çizildi. Elde edilen sonuçların deneysel veriler ile uyumlu olduğu görülmektedir.
Keywords
Yoğunluk Fonksiyonel Teorisi (YFT) Wien2k DyCuPb YCuPb Yapısal özellikler Elektronik özellikler
References
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Abstract
References
- P., Hohenberg and W., Kohn, Phys.Rev., 136B, 864 (1964).
- W., Kohn and L. S., Sham, Phys.Rev. 140 (1965).
- P., Hohenberg and W., Kohn, Phys. Rev., 134, 3583 (2011).
- P. Blaha, K. Schwarz, G.K.H. Madsen, D. Hvasnicka, J., Luitz and K., Schwarz, WIEN2k An Augmented Plane Wave Local Orbitals Program for Calculating Crystal Properties, Techn.Universit Wien, Austria (2001). ISBN3-9501031-1-2.
- D.S., Sholl and J.A., Steckel. Density Functional Theory: A Practical Introduction, wileyOnline Library. (2009). Online ISBN: 978047044771
- Capelle, K., A Bird’s-Eye View of Density-Functional Theory, 13560-970 SP, Brazil (2006).
- F., Tran and P., Blaha, Phys. Rev. Lett. 102(22), 226401 (2009).
- S., Ayhan and G., Kavak Balcı, Mater. Res. Express 6 (2019) 0865e9.DOI: 10.1088/2053-1591/ab250c
- J.P., Perdew and K., Burke, M. Phys. Rev. Lett. 77, 3865 (1996).
- D.G. Lubomir, J., Stepien-Damm and M., Wolcyrz, Crystal Structure of LnCuPb (Ln: Y, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu) Compounds, j alloy compd., 32(20)(2001).
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- D.J., Singh and L., Nordstrom, Planes Waves, Pseudo-Potentials and the LAPW Method, Kluwer Academic Publishers, Boston, Dortrecht, London (1994).
- L.D. Gulay, J., Stepien-Damm and M., Wolcyrz, Journal of Alloys and Compounds 315, 169–173 (2001)
- L.D. Gulay, J., Stepien-Damm and M., Wolcyrz, Journal of Alloys and Compounds 314, 209–211 (2001)
- B. Erdinc, M.N. Secuk, M. Aycibin, S. E. Gülebagan, E. K. Dogan, H. Akkus, Comp. Condens. Matter 4, 6 (2015).
Details
| Primary Language | Turkish |
|---|---|
| Subjects | Classical Physics (Other) |
| Journal Section | Research Article |
| Authors | |
| Publication Date | January 29, 2019 |
| Submission Date | January 20, 2019 |
| Published in Issue | Year 2019 Volume: 8 Issue: 2 |
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https://doi.org/10.55007/dufed.xxxxxxx