Pd2CrPb Heusler Bileşiğinin Yapısal ve Elastik Özellikleri

Abstract

Yoğunluk Fonksiyonel Teorisi (DFT)ile Pd2CrPb bileşiğinin elektronik, yapısal ve elastik özellikleri incelenmiştir. Denge durumundaki örgü sabiti ve toplam manyetik moment değeri hesaplanmıştır ve sırasıyla değerleri 6.454 A0 ve 3.678 µB f.u. bulunmuştur. Pd2CrPb bileşiği için elde edilen örgü sabiti ve toplam magnetik moment değerleri literatürde mevcut olan değerler ile karşılaştırılmış ve elde edilen sonuçların literatür sonuçlar ile uyumlu olduğu gözlemlenmiştir. Bu çalışmada yapılan bulk modülü hesaplaması literatürde mevcut değildir. Bu anlamda literature bu molekülün bulk modülü sunulmuştur. Pd2CrPb bileşiği için literatürde mevcut olmayan elektronik, yapısal ve elastic özellikleri ile ilgili çalışmalar yoğunluk fonksiyon teorisi yardımı ile gerçekleştirilerek elde edilen sonuçların literature kazandırılması amaçlanmaktadır. Pd2CrPb için elektronik bant yapıları, toplam ve kısmi durum yoğunluğu grafikleri çizilmiştir. Ayrıca bu bileşik için Bulk modülü (B), Shear modülü (G), B/G oranı, Young modülü, Poisson oranı, C11, C12 ve C44 hesaplanmıştır. Pd2CrPb bileşiği Born kararlık ilkelerini sağlamaktadır ve hesaplanan elastik sabitleri bu bileşiğin mekaniksel olarak kararlı olduğunu göstermiştir.

Keywords

• Band yapısı
• Pd2CrPb
• GGA-PBE
• Yoğunluk fonksiyonel teorisi

Structural and Elastic Properties of Pd2CrPb Heusler Compound

Abstract

Electronic, structural and elastic properties of Pd2CrPb compound were examined with Density Functional Theory (DFT). The lattice constant in state of balance and the total magnetic moment value were calculated and 6.454 A0 and 3.678 µB f.u. values were obtained respectively. The lattice constant and total magnetic moment value obtained for Pd2CrPb compound were compared to existing values in the literature, and the results obtained were found to be consistent with the literature results. The calculation of bulk modulus in this study is non-existent in the literature. The bulk modulus of this molecule is presented in the literature in this sense. The aim of the study is to publish the results of studies on non-existent electronic, structural and elastic properties for Pd2CrPb compound conducted using density functional theory. The electronic band structure, total and partial density graphs for Pd2CrPb compound were drawn. Bulk modulus (B), Shear modulus (G), B/G ratio, Young modulus (E), Poisson ratio, C11, C12 and C44 values were also calculated for this compound. Pd2CrPb compound meets Born stability principles and calculated elastic stabilities show that this compound is mechanically stable.

Keywords

• Band structure
• Pd2CrPb
• GGA-PBE
• Density functional theory

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