Yarı-Heusler LiScPb yarıiletkeni üzerine bir ilk ilkesel araştırma

Bir ilk-ilkesel çalışması olan yarı-Heusler (HH) LiScPb yarıiletkeninin yapısal, elastik, elektronik, titreşimsel, termodinamik ve optik özellikleri yoğunluk fonksiyoneli teorisine dayanan düzlem dalgapseudo 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.

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

A first-principles study of structural, elastic, electronic, vibrational, thermodynamic and optical propertiesof a half-Heusler (HH) LiScPb semiconductor has been reported using the plane-wave pseudo-potentialtechnique based on density functional theory (DFT). The elastic properties are represented using secondorderelastic 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 asrefraction index, extinction coefficient, reflectivity and loss function are determined using dielectricfunctions in this study. Phonon calculations have been taken into account to evaluate the stability of halfHeusler(HH) LiScPb semiconductor. Also, the system's free energy, entropy and heat capacity wereinvestigated under increasing temperature values.

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