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Fm-3m Uzay Grubundaki LiMn2Ga Full Heusler Alaşımının Teorik Olarak İncelenmesi

Year 2023, Issue: 52, 87 - 94, 15.12.2023

Abstract

Full Heusler Yapıdaki LiMn2Ga Alaşımının yapısal, manyetik, elektronik ve elastik özellikleri yoğunluk fonksiyonel teorisi ile genelleştirilmiş grandyent yaklaşımı kullanılarak incelendi. Hesap edilen optimize edilmiş örgü sabiti 5.940 Å olarak elde edilmiş olup hesaplanan bu örgü sabiti gibi alaşıma ait elektronik bant yapısı ve toplam manyetik moment incelendiğinde de incelenen bu değerlerin daha önce yapılmış çalışmalarla uyumlu olduğu görüldü. Elektronik bant grafiklerinin hesaplamalarına göre yapılan incelemelerde ise tüm spin yönelimlerinde herhangi bir yasak enerji aralığının varlığı tespit edilmemiştir. Bu duruma göre Fm-3m uzay grubuna göre kristalleşen Full Heusler yapıdaki LiMn2Ga üçlü alaşımının metalik iletken ve manyetik özelliklere sahip olduğu tahmin edildi. Alaşıma ait elastik sabitlerine bakılarak ( C11, C12, C44) bu alaşım için Born mekanik kararlılık kriterlerinin sağlandığı, ve alaşımın Born kararlılık kriterlerine göre mekanik olarak kararlı olduğu anlaşıldı. B/G oranına gbakılarak yapılan incelemelerde ise alaşımın kırılgan bir yapıya sahip olduğu, sıkışabilir olduğu ve anizotropik davranış gösterdiği anlaşıldı.

References

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  • İyigör A., Al S., Arikan N., 2022. Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn), Chemical Physics Letters, 806, 140052. Doi: 10.1016/j.cplett.2022.140052
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  • McCormick, Eugene R., 2021. Manganese (Mn), Salem Press Encyclopedia of Science, 202, Research Starters
  • Methfessel M., Paxton A., 1989, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B, 40 (6), p. 3616
  • Örnek O., 2017. B2 fazda intermetalik RuTi alaşımının elektronik, elastik ve fonon özelliklerinin incelenmesi. Dicle Üniversitesi Mühendislik Fakültesi Mühendislik Dergisi cilt:8, sayı:4, 845-851
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  • 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
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  • Srivastava G.P., 1990. The physics of phonons. Adam Hilger: Bristol,
  • URL-1. The Open Quantum Materials Database, https://oqmd.org/analysis/calculation/824849
  • Wei X.P., Deng J.B., Mao G.Y., Chu S.B.,, Hu X.R. (2012). Half-metallic properties for the Ti2YZ (Y = Fe, Co, Ni, Z = Al, Ga, In) Heusler alloys: A first-principles study, Intermetallics Volume 29, Pages 86-91

Theoretical Investigation of LiMn2Ga Full Heusler Alloy in the Fm-3m Space Group

Year 2023, Issue: 52, 87 - 94, 15.12.2023

Abstract

The structural, magnetic, electronic and elastic properties of LiMn2Ga alloy with full Heusler structure were investigated using density functional theory and generalized grandyent approximation. The calculated optimized lattice constant was obtained as 5.940 Å. The electronic band structure and total magnetic moment of the alloy, as well as the calculated lattice constant, were found to be in agreement with previous studies. According to the calculations of the electronic band graphs, no forbidden energy gap was detected in all spin orientations. Accordingly, the LiMn2Ga ternary alloy with full Heusler structure crystallized according to the Fm-3m space group was predicted to have metallic conductive and magnetic properties. The elastic constants of the alloy (C11, C12, C44) indicate that the Born mechanical stability criteria for this alloy are met, and the alloy is mechanically stable according to the Born stability criteria. Investigations based on the B/G ratio revealed that the alloy has a brittle structure, is compressible and shows anisotropic behavior.

References

  • Blumenthal R. L., 2022. Lithium (li), Salem Press Encyclopedia of Science, 202, Research Starters
  • Garrity K.F., et al. 2014. Pseudopotentials for high-throughput DFT calculations, Comput. Mater. Sci., 81, pp. 446-452
  • Giannozzi P. et al., 2009. Quantum Espresso: a modular and open-source software project for quantum simulations of materials J. Phys.: Condens. Matter, 21 (39), p. 395502
  • Hem C.K., Gerhard H.F., Claudia F., 2007. Calculated electronic and magnetic properties of the half-metallic, transition metal based Heusler compounds, J. Phys. D: Appl. Phys. 40, 6
  • Hohenberg P., Kohn W., 1964. Inhomogeneous Electron Gas, Phys. Rev., 136 (3B) (1964), pp. B864-B871
  • İyigör A., Al S., Arikan N., 2022. Density functional theory investigation on structural, mechanical, electronic and vibrational properties of Heusler alloys AlXIr2 (X = Co, Cr, Cu, Fe and Zn), Chemical Physics Letters, 806, 140052. Doi: 10.1016/j.cplett.2022.140052
  • Kohn W., Sham L.J., 1965. Self-consistent equations including exchange and correlation effects, Phys. Rev., 140 (4A) (1965), pp. A1133-A1138
  • McCormick, Eugene R., 2021. Manganese (Mn), Salem Press Encyclopedia of Science, 202, Research Starters
  • Methfessel M., Paxton A., 1989, High-precision sampling for Brillouin-zone integration in metals, Phys. Rev. B, 40 (6), p. 3616
  • Örnek O., 2017. B2 fazda intermetalik RuTi alaşımının elektronik, elastik ve fonon özelliklerinin incelenmesi. Dicle Üniversitesi Mühendislik Fakültesi Mühendislik Dergisi cilt:8, sayı:4, 845-851
  • Perdew J.P., Burke K., Ernzerhof M., 1996, Generalized Gradient Approximation Made Simple, Phys. Rev. Lett., 77 (18) , pp. 3865-3868
  • Petit P., 1819. Recherches sur quelques points importants de la Théorie de la Chaleur, Annales de Chimie et de Physique 10395–413.
  • 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
  • Secrets R., 2023. Gallium Ga), Salem Press Encyclopedia of Science, 2023, Research Starters
  • Srivastava G.P., 1990. The physics of phonons. Adam Hilger: Bristol,
  • URL-1. The Open Quantum Materials Database, https://oqmd.org/analysis/calculation/824849
  • Wei X.P., Deng J.B., Mao G.Y., Chu S.B.,, Hu X.R. (2012). Half-metallic properties for the Ti2YZ (Y = Fe, Co, Ni, Z = Al, Ga, In) Heusler alloys: A first-principles study, Intermetallics Volume 29, Pages 86-91
There are 17 citations in total.

Details

Primary Language Turkish
Subjects Computational Material Sciences
Journal Section Articles
Authors

Erol Albayrak 0000-0001-9161-9068

Early Pub Date December 4, 2023
Publication Date December 15, 2023
Published in Issue Year 2023 Issue: 52

Cite

APA Albayrak, E. (2023). Fm-3m Uzay Grubundaki LiMn2Ga Full Heusler Alaşımının Teorik Olarak İncelenmesi. Avrupa Bilim Ve Teknoloji Dergisi(52), 87-94.