Kübik AlLiSi yapıdaki XMnSb (X=Au ve Ir) bileşiklerinin yapısal, mekanik ve dinamik özellikleri

Yıl 2017, Cilt: 19 Sayı: 3, 16 - 22, 07.12.2017

Selgin Al Nihat Arıkan

https://doi.org/10.25092/baunfbed.363737

Öz

Kübik
AlLiSi yapıdaki XMnSb (X =Au ve Ir)
bileşiklerinin yapısal, elektronik, elastik ve fonon özellikleri ilk prensip
hesaplamalarıyla gerçekleştirildi. 
Optimize örgü sabiti ve hacim modülü hesaplandı ve mevcut verilerle
karşılaştırıldı.  Kübik AlLiSi
yapıdaki XMnSb (X =Au ve Ir) bileşiklerinin
elastik sabitleri (C₁₁, C₁₂ ve C₄₄)
enerji zorlama metodu kullanılarak hesaplandımıştı.  AuMnSb ve IrMnSb bileşiklerinin spin polarize
bant yapıları spin yukarı ve spin aşağı eşleşmeleri için hesaplanarak mevcut
verilerle karşılaştırıldı.  Fonon dağılım
eğrileri ve onlara karşılık gelen durum yoğunlukları yoğunluk fonksiyonel
pertürbasyon teorisi çerçevesinde lineer tepki yaklaşımı kullanılarak ilk defa
elde edildi.  

Anahtar Kelimeler

Bant yapısı, yoğunluk fonksiyonel teorisi, elastik sabiti, fonon

Structural, mechanical and dynamical properties of XMnSb (X=Au and Ir) in the AlLiSi structure

Öz

First principle calculations have been carried out on
the structural, electronic, elastic, and phonon properties of XMnSb (X =Au and
Ir) in the cubic AlLiSi structure.  The optimized lattice
constant and bulk modulus are calculated and compared with the available
data.  The elastic constants (C₁₁,
C₁₂ and C₄₄) in the cubic AlLiSi
structure for XMnSb (X =Au and Ir)
are computed using the energy-strain method.  Spin polarized band structures of AuMnSb and
IrMnSb for majority-spin and minority
spin alignments are calculated and analyzed in comparison with the existing
findings.  Phonon dispersion curves and
their corresponding total and projected densities of states have been obtained
for the first time using a linear response approximation in the framework of
the density functional perturbation theory.

 

Anahtar Kelimeler

Band structure, density functional theory, elastic constant, phonon

Kaynakça

• Villars, P. and Calvert, L.D., Pearson's handbook of crystallographic data for intermetallic phases (2nd ed). ASM International, Materials Park, OH, (1991).
• Offernes, L., Ravindran, P., Seim, C.W. and Kjekshus, A., Prediction of composition for stable half-heusler phases from electronic-band-structure analyses, Journal of Alloys and Compounds, 458, 47-60, (2008).
• Otto, M.J., van Woerden, R.A.M., van der Valk, P.J., Wijngaard, J., van Bruggen, C.F., Haas, C. and Buschow, K.H.J., Half-metallic ferromagnets. ı. structure and magnetic properties of NiMnSb and related ınter-metallic compounds, Journal of Physics: Condensed Matter, 1, 2341, (1989).
• Otto, M.J., Feil, H., van Woerden, R.A.M., Wijngaard, J., van der Valk, P.J., Van Bruggen, C.F. and Haas, C., Electronic structure and magnetic, electrical and optical properties of ferromagnetic heusler alloys, Journal of Magnetism and Magnetic Materials, 70, 33-38, (1987).
• Offernes, L., Ravindran, P. and Kjekshus, A., Electronic structure and chemical bonding in half-heusler phases, Journal of Alloys and Compounds, 439, 37-54, (2007).
• Offernes, L., Ravindran, P. and Kjekshus, A., Prediction of large polar kerr rotation in the heusler-related alloys AuMnSb and AuMnSn, Applied Physics Letters, 82, 2862-2864, (2003).
• Walle, C., Offernes, L. and Kjekshus, A., The ternary system Au–Mn–Sb and the AuMnSn1−XSbx phase, Journal of Alloys and Compounds, 349, 105-110, (2003).
• Amft, M. and Oppeneer, P.M., Calculated magneto-optical kerr spectra of the half-heusler compounds AuMnx (X = In, Sn, Sb), Journal of Physics: Condensed Matter, 19, 315216, (2007).
• Amudhavalli, A., Rajeswarapalanichamy, R. and Iyakutti, K., Structural, electronic, mechanical and magnetic properties of Mn based ferromagnetic half heusler alloys: A first principles study, Journal of Alloys and Compounds, 708, 1216-1233, (2017).
• Ibrica, T., Juliana, H., Bradley, S., Paul, G., Tula, R.P., Andrei, S., Evgeny, Y. T. and Pavel, V.L., Effects of pressure and strain on spin polarization of IrMnSb, Journal of Physics: Condensed Matter, 29, 075801, (2017).
• Hamidani, A., Bennecer, B. and Boutarfa, B., Structural and elastic properties of the half-heusler compounds IrMnZ (Z=Al, Sn and Sb), Materials Chemistry and Physics, 114, 732-735, (2009).
• Kulkova, S.E., Eremeev, S.V., Kakeshita, T., Kulkov, S.S. and Rudenski, G.E., The electronic structure and magnetic properties of full- and half-heusler alloys, Materials Transactions, 47, 599-606, (2006).
• Galanakis, I., Mavropoulos Ph. and Dederichs, P.H., Electronic structure and Slater–Pauling behaviour in half-metallic heusler alloys calculated from first principles, Journal of Physics D: Applied Physics, 39, 765, (2006).
• Galanakis, I., Orbital magnetism in the half-metallic heusler alloys, Physical Review B, 71, 012413, (2005).
• Galanakis, I., Dederichs, P.H. and Papanikolaou, N., Origin and properties of the gap in the half-ferromagnetic heusler alloys, Physical Review B, 66, 134428, (2002). Brandão, D.E. and Gomes, A.A., A simple picture for the lattice parameter behaviour in heusler C1b compounds, Physica Status Solidi A, 142, 27-33, (1994).
• De Groot, R.A. and Buschow, K.H.J., Recent developments in half-metallic magnetism, Journal of Magnetism and Magnetic Materials, 54, 1377-1380, (1986).
• Baroni, S., Dal Corso, A., De Gironcoli, S., Giannozzi, P., Cavazzoni, C., Ballabio, G., Scandolo, S., Chiarotti, G., Focher, P. and Pasquarello, A., Quantum espresso: open-source package for research in electronic structure, simulation, and optimization, Code available from http://quantum-espresso.org, (2005).
• Perdew, J.P., Burke, K. and Ernzerhof, M., Generalized gradient approximation made simple, Physical Review Letters, 77, 3865-3868, (1996).
• Methfessel, M. and Paxton, A.T., High-precision sampling for brillouin-zone ıntegration in metals, Physical Review B, 40, 3616-3621, (1989). Baroni, S., De Gironcoli, S., Dal Corso, A. and Giannozzi, P., Phonons and related crystal properties from Density-Functional Perturbation Theory, Reviews of Modern Physics, 73, 515-562, (2001).
• Baroni, S., Giannozzi, P. and Testa, A., Green's-function approach to linear response in solids, Physical Review Letters, 58, 1861-1864, (1987). Murnaghan, F.D., The compressibility of media under extreme pressures, Proceedings of the National Academy of Sciences of the United States of America, 30, 244-247, (1944).
• Born, M. and Huang, K., Theory of Crystal Lattices, Clarendon, Oxford, (1956).
• Pugh, S.F., XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philosophical Magazine and Journal of Science, 45, 823-843, (1954).