Rh2CoX (X=Al, Ga ve In) Bileşiklerinin Yapısal, Elastik, Elektronik ve Manyetik Özellikleri

Abstract

Bu çalışmada full Heusler tipi Rh2CoX (X=Al, Ga ve In) bileşiklerinin yapısal özellikleri yoğunluk fonksiyonel teorisi kullanılarak incelenmiştir. Rh2CoX (X=Al, Ga ve In) bileşikleri için hesaplanan örgü sabiti ve magnetizasyon değerleri literatür sonuçları ile uyumludur. Literatürde mevcut olan bulgulara ilaveten ab-initio toplam enerji hesaplamaları yapan VASP programı ile yeni veriler eklenmiş ve bileşiklerin bant, DOS yapıları ve elektronik özellikleri üzerine yoğunlaşılmıştır. Ayrıca bileşikler için elastik sabitler hesaplanmıştır ve elde edilen elastik sabitler bu bileşiklerin mekanik kararlı yapıda olduklarını göstermektedir. 

Keywords

• Elektronik Yapı
• Full Heusler Bileşikleri
• DFT
• Elastik Özellik
• GGA-PBE

Rh2CoX (X=Al, Ga and In) Compounds Structural, Elastic, Electronic and Magnetic Properties

Abstract

Density functional theory was used to investigate the structural properties of full Heusler type Rh2CoX (X=Al, Ga ve In) compounds in the present study. When the calculated lattice constant and magnetization values for Rh2CoX (X=Al, Ga ve In) compounds are consistent with the literature results. In addition to the previously published findings, new data were added using the VASP program, which performs ab-initio total energy calculations and focuses on the band, DOS structures and electronic properties of the compounds. Furthermore, elastic constants for the compounds were calculated, and it was showed that these compounds were mechanically stable using the elastic constants obtained.

Keywords

• Electronic Structure
• Full Heusler Compunds
• DFT
• Elastic Property
• GGA-PBE

References

1. Chadi, D. J., & Cohen, M. L. (1973). Special Points in the Brillouin Zone. Phys. Rev. B, 8(12), 5747-5753. doi:10.1103/PhysRevB.8.5747
2. Eberz, U., Seelentag, W., & Schuster, H. U. (1980). Coloured Ternary and Quaternary Zintl-Phase. Zeitschrift für Naturforschung B, 35(11), 1341-1343. doi:10.1515/znb-1980-1103
3. Galanakis, I., Mavropoulos, P., & Dederichs, P. H. (2006). Electronic structure and Slater–Pauling behaviour in half-metallic Heusler alloys calculated from first principles. Journal of Physics D: Applied Physics, 39(5), 765-775. doi:10.1088/0022-3727/39/5/S01
4. Gilleßen, M., & Dronskowski, R. (2010). A combinatorial study of inverse Heusler alloys by first-principles computational methods. Journal of Computational Chemistry, 31(3), 612-619. doi:10.1002/jcc.21358
5. Gilleßen, M., & Dronskowski, R. (2009). A combinatorial study of full Heusler alloys by first-principles computational methods. Journal of Computational Chemistry, 30(8), 1290-1299 doi:10.1002/jcc.21152
6. Gilleßen, M. (2009). Über die quantenchemischen Untersuchungen einiger ternarer intermetallischer Verbindungen, PhD Thesis, Aachen University. zur Erlangung des akademischen Grades eines.
7. Heusler, F. (1903). Übermagnetischemanganlegierungen Verhandlugen der Deutschen Physikalischen Gesellschaft, sec. 5, pp. 219.
8. Kresse, G., & Hafner, J. (1993). Ab initio molecular dynamics for liquid metals. Phys. Rev. B, 47(1), 558-561. doi:10.1103/PhysRevB.47.558

9. Kresse, G., & Hafner, J. (1994). Ab initio molecular-dynamics simulation of the liquid-metalamorphous- semiconductor transition in germanium. Phys. Rev. B, 49(20), 14251-14269. doi:10.1103/PhysRevB.49.14251
10. Kresse, G., & Furthmüller, J. (1996a). Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science, 6(1), 15-50. doi:10.1016/0927-0256(96)00008-0
11. Kresse, G., & Furthmüller, J. (1996b). Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set. Phys. Rev. B, 54(16), 11169-11186. doi:10.1103/PhysRevB.54.11169
12. Kresse, G. & Joubert, D. (1999). From ultrasoft pseudopotentials to the projector augmented-wave method. Phys. Rev. B, 59(3), 1758-1775.doi:10.1103/PhysRevB.59.1758
13. 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(8), 307. doi:10.3390/cryst8080307
14. Mogulkoc, Y., Ciftci, Y.O., Kabak, M., & Colakoglu, K. (2013) First-principles study of structural, elastic and electronic properties of NdTe2 and TlNdTe2. Cumhuriyet Science Journal, 34(3), 12-28.
15. Mouhat, F., & Coudert, F-X. (2014). Necessary and sufficient elastic stability conditions in various crystal systems. Phys. Rev. B, 90, 224104. doi:10.1103/PhysRevB.90.224104
16. Offernes, L., Ravindran, P., Seim, C. W., & Kjekshus, A. (2008). Prediction of composition for stable half-heusler phases from electronicband-structure analyses. Journal of Alloys and Compounds, 458(1-2), 47-60. doi:10.1016/j.jallcom.2007.04.038
17. Otto, M. J., Feil, H., van Woerden, R. A. M, Wijngaard, J., van der Valk, P. J., van Bruggen, C. F., & Haas, C. (1987). Electronic structure and magnetic, electrical and optical properties of ferromagnetic heusler alloys. Journal of Magnetism and Magnetic Materials, 70(1-3), 33-38. doi:10.1016/0304-8853(87)90354-4
18. Otto, M. J., van Woerden, R. A. M., van der Valk, P. J., Wijngaard, J., van Bruggen, C. F., Haas, C., & Buschow, K. H. J (1989). Half-metallic ferromagnets. ı. structure and magnetic properties of NiMnSb and related ıntermetallic compounds. Journal of Physics: Condensed Matter, 1(13), 2341. doi:10.1088/0953-8984/1/13/007
19. Perdew, J. P., Chevary, J. A., Vosko, S. H., Jackson, K. A., Pederson, M. R., Singh, D. J., & Fiolhais, C. (1993). Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation. Phys. Rev. B, 46(11), 6671-6687. doi:10.1103/PhysRevB.46.6671
20. Perdew, J. P., Burke, K., & Ernzerhof, M. (1996). Generalized gradient approximation made simple. Phys. Rev. Lett., 77(18), 3865-3868. doi:10.1103/PhysRevLett.77.3865
21. Pugh, S. F. (1954). XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. The London, Edinburgh, and Dublin Philosophical Magazine and Journal of Science, 45(367), 823-843. doi:10.1080/14786440808520496
22. Rassoulinejad-Mousavi, S. M., Mao, Y., & Zhang, Y. (2016). Evaluation of copper, aluminum, and nickel interatomic potentials on predicting the elastic properties. Journal of Applied Physics, 119, 244304 doi:www.doi.org/10.1063/1.4953676
23. Villars, P., & Calvert, L. D. (1991). Pearson's handbook of crystallographic data for intermetallic phases (2nd ed.), ASM International, Materials Park, OH.
24. Wu, Z-J., Zhao, E-J., Xiang, H-P., Hao, X-F., Liu, X-J., & Meng, J. (2007). Crystal structures and elastic properties of superhard Ir N2 and Ir N3 from first principles. Phys. Rev. B, 76, 054115. doi:10.1103/PhysRevB.76.054115
25. 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). Computational Materials Science, 45(2), 489-493. doi:10.1016/j.commatsci.2008.11.008
26. Xu, G. Z., Liu, E. K., Du, Y., Li, G. J., Liu, G. D., Wang, W. H., & Wu, G. H. (2013). A New Spin Gapless Semiconductors Family: Quaternary Heusler Compounds. EPL: A Letters Journal Exploring the Frontiers of Physics, 102, 17707.
27. Žutić, I., Fabian, J. & Das Sarma, S. (2004). Spintronics: Fundamentals and applications. Reviews of Modern Physics, 76, 323-410. doi:10.1103/RevModPhys.76.323