NbSbO4 Kristalinin Yapısal, Elastik ve Piezoelektrik Özelliklerinin İncelenmesi

Yıl 2023, Cilt: 28 Sayı: 2, 370 - 382, 31.08.2023

Mehmet Erzen

https://doi.org/10.53433/yyufbed.1146717

Öz

NbSbO4 kristalinin yapısal, elastik ve piezoelektrik özellikleri, yoğunluk fonksiyonel teorisine dayalı olarak hesaplandı. Bu özellikler için hesaplamalar hem genelleştirilmiş gradyent hem de yerel yoğunluk yaklaşımı altında ABINIT paket programı kullanılarak yapılmıştır. NbSbO4 kristali için elastik sertlik tensörü ve elastik uyum tensörü, temel durumda hesaplanmıştır. Elastik sertlik ve elastik uyum tensörü kullanılarak NbSbO4 kristali için Voigt Bulk Modülü, Reuss Bulk Modülü, Hill Bulk Modülü, Voigt Shear Modülü, Reuss Shear Modülü, Hill Shear Modülü, Young Modülü, Poisson Oranı, Esneklik Katsayısı, Debye sıcaklığı, boyuna ses dalgası hızı, enine ses dalgası hızı ve ortalama ses hızı hesaplanmıştır. Daha sonra NbSbO4 kristalinin temel durumda piezoelektrik tensörü hesaplandı. Buna bağlı olarak, MTEX yazılımı kullanılarak piezoelektrik tensörünün 2 boyutta boyuna yüzeyleri ve 3 boyutta temsil yüzeyleri elde edilmiştir. Hem genelleştirilmiş gradyent yaklaşımı hem de yerel yoğunluk yaklaşımları ile elde edilen özellikler karşılaştırılmıştır. Yapılan hesaplamalar sonucunda malzemenin her iki yaklaşım için de esnek ve şekillendirilebilir bir malzeme olduğu anlaşılmıştır.

Anahtar Kelimeler

Abinit, DFT, Elastik özellikler, MTEX, NbSbO4, piezoelektrik özellikler

Investigation of Structural, Elastic, and Piezoelectric Properties of NbSbO4 Crystal

Öz

The structural, elastic, and piezoelectric properties of the NbSbO4 crystal were calculated based on the density functional theory. These properties were calculated using the ABINIT package program under both the generalized gradient approximation and the local density approximation. The elastic stiffness tensor and the elastic compliance tensor for the NbSbO4 crystal were calculated in the ground state. Voigt Bulk Modulus, Reuss Bulk Modulus, Hill Bulk Modulus, Voigt Shear Modulus, Reuss Shear Modulus, Hill Shear Modulus, Young Modulus, Poisson Ratio, Flexibility Coefficient, Debye temperature, Longitudinal sound wave velocity for NbSbO4 crystal using elastic stiffness and elastic compliance tensor, Transverse sound wave velocity and Average speed of sound were calculated. Then, the ground state piezoelectric tensor of the NbSbO4 crystal was calculated. Accordingly, 2D longitudinal surfaces and 3D representation surfaces of the piezoelectric tensor were obtained using MTEX software. The properties obtained with both the generalized gradient approximation and the local density approximation are compared. As a result of the calculations, it was understood that the material was a flexible and formable material in both approximations.

Anahtar Kelimeler

Abinit, DFT, Elastic properties, MTEX, NbSbO4, piezoelectric properties

Kaynakça

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