Pd2CrPb Heusler Bileşiğinin Yapısal ve Elastik Özellikleri

Yıl 2021, Cilt: 47 Sayı: 2, 214 - 220, 30.10.2021

Ziya Merdan Fadime Irmak Balmumcu

https://doi.org/10.35238/sufefd.994030

Öz

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.

Anahtar Kelimeler

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

Structural and Elastic Properties of Pd2CrPb Heusler Compound

Öz

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.

Anahtar Kelimeler

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

Kaynakça

• Eberz U, Seelentag W, Schuster HU (1980). Coloured Ternary and Quaternary Zintl-Phase, Zeitschrift für Naturforschung, 35b, 1341-1343.
• Gilleßen M (2009). Über die quantenchemischen Untersuchungen einiger ternarer intermetallischer Verbindungen, Aachen University.zur Erlangung des akademischen Grades eines.
• Heusler F (1903). Verhandlugen der Deutschen Physikalischen Gesellschaft, sec. 5, pp. 219.
• Kresse G, Hafner J (1993). Ab initio molecular dynamics for liquid metals, Phys. Rev. B 47, 558–561.
• Kresse G, Hafner J (1994). Ab initio molecular-dynamics simulation of the liquid-metalamorphous- semiconductor transition in germanium, Phys. Rev. B 49, 14251–14269.
• Kresse G, Furthmüller J (1996). Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set, Comput. Mater. Sci. 6, 15–50.
• Kresse G, Furthmüller J (1996). Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set, Phys. Rev. B. 54, 11169.
• Luan X, Qin H, Liu F, Dai Z, Yi Y, Li Q (2018). The mechanical properties and elastic anisotropies of cubic Ni3Al from first principles calculations, Crystals 8.
• Mogulkoc Y, Ciftci YO, Kabak M, Colakoglu K (2013) First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2, Cumhur. Sci. J. 34, 12-28–28.
• Mouhat F, Coudert FX (2014). Necessary and sufficient elastic stability conditions in various crystal systems. Phys. Rev. B - Condens. Matter Mater, Phys. 90, 4–7.
• Offernes L, Ravindran P, Seim CW, Kjekshus A (2008). Prediction of composition for stable half-heusler phases from electronicband-structure analyses, Journal of Alloys and Compounds, 458, 47-60.
• Otto MJ, van Woerden RAM, van der Valk PJ, Wijngaard J, van Bruggen CF, Haas C, Buschow KHJ (1987). Half-metallic ferromagnets. ı. structure and magnetic properties of NiMnSb and related ıntermetallic compounds, Journal of Physics: Condensed Matter, 1, 2341.
• Otto MJ, Feil H, van Woerden RAM, Wijngaard J, van der Valk PJ, Van Bruggen CF, Haas C (1987). Electronic structure and magnetic, electrical and optical properties of ferromagnetic heusler alloys, Journal of Magnetism and Magnetic Materials, 70, 33-38.
• Perdew JP, Chevary JA, Vosko SH, Jackson KA, Pederson MR, Singh DJ, Fiolhais C (1993). Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation, Physical Review B 48, 7, 4978.
• Perdew JP, Burke K, Ernzerhof M (1996). Generalized gradient approximation made simple, Phys. Rev. Lett. 77, 3865–3868.
• Pugh SF (1954). XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, London, Edinburgh, Dublin Philos. Mag. J. Sci. 45, 823–843.
• Rassoulinejad-Mousavi SM, Mao Y, Zhang Y (2016) Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties. J. Appl. Phys, 119, 1–3.
• Wu ZJ, E. J. Zhao, H. P. Xiang, X. F. Hao, X. J. Liu, J.Mengi,(2007) Crystal structures and elastic properties of superhard Ir N2 and Ir N3 from first principles",Phys. Rev. B - Condens. Matter Mater. Phys. 76, 1–15.
• Xing N, Gong Y, Zhang W, Dong J, Li H (2009). First-principle prediction of half-metallic properties for the Heusler alloys V2YSb (Y = Cr, Mn, Fe, Co), Comput. Mater. Sci. 45, 489–493.
• Xu GZ, Liu EK, Du Y, Li GJ, Liu GD, Wang WH, Wu GH (2013). A New Spin Gapless Semiconductors Family: Quaternary Heusler Compounds. EPL: A Letters Journal Exploring the Frontiers of Physics, 102 (17707), 1-6.