LuN'nin yüksek basınç altında yapısal, elektronik ve titreşimsel özelliklerinin DFT ile incelenmesi

Bu çalışmada, kaya tuzu yapı bileşiğindeki kübik LuN'nin yapısal, elektronik ve örgü dinamiği özellikleri, genelleştirilmiş gradyan yaklaşımı ile yoğunluk fonksiyonel teorisine dayalı olarak incelenmiştir. Örgü sabitleri, yığın modülü ve yığın modülü türetme gibi yapısal özellikler literatürle iyi bir uyum içindedir. Yoğunluk fonksiyonel teorisinin doğrusal yanıt yaklaşımı fonon frekanslarını hesaplamak için gerçekleştirilir ve ayrıca basınç altında yüksek simetri noktalarına karşılık gelen bir fonon frekans eğrisi elde edilir. Bu araştırmanın gelecekteki birçok çalışmaya ışık tutması bekleniyor.

DFT investigations on structural, electronic and vibrational properties of LuN under high pressure

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  • Chouhan, S.S., Pagare, G.,Soni, P., & Sanyal, S.P. (2011). High pressure phase transition and elastic properties of lutetium monopnictides. AIP Conference Proceedings, 93, 1349. doi:10.1063/1.3605755
  • Ciftci, Y.O., Ozayman, M., Surucu, G., Colakoglu, K., & Deligoz, E. (2012). Structural, electronic, elastic, thermodynamic and vibration properties of TbN compound from first principles calculations. Solid State Sciences, 14, 401-408. doi:10.1016/j.solidstatesciences.2012.01.007
  • Cynn, H., Lipp, M., Evans, W. & Ohishi Y. (2010). High pressure crystal structure of PrN. Journal of Physics: Conference Series, 215, 012010. doi:10.1088/1742-6596/215/1/012010
  • Duan, C.G., Sabirianov, R.F., Mei, W.N., Dowben, P.A., Jaswal, S.S., & Tsymbal, E.Y. (2007). Electronic, magnetic and transport properties of rare-earth monopnictides. Journal of Physics: Condensed Matter,19, 315220. doi:10.1088/0953-8984/19/31/315220
  • Errandonea, D., Boehler, R., & Ross, M. (2000). Melting of the rare earth metals and f-electron delocalization. Physical Review Letters,85, 3444-3447.doi:10.1103/PhysRevLett.85.3444
  • Escudero, A., Becerro, A. I., Carrillo-Carrión, C., Núñez, N. O., Zyuzin, M. V., Laguna, M., González-Mancebo, D., Ocaña, M., & Parak, W. J. (2017). Rare earth based nanostructured materials: synthesis, functionalization, properties and bioimaging and biosensing applications. Nanophotonics, 6, 881-921. doi:10.1515/nanoph-2017-0007
  • Giannozzi,P., Baroni, S., Bonini, N., Calandra, M.,Car, R.,Cavazzoni, C., Ceresoli, D., Chiarotti, G.L., Cococcioni, M., Dabo, I., Corso, A.D., de Gironcoli, S., Fabris, S. , Fratesi, G., Gebauer, R., Gerstmann, U.,Gougoussis, C.,Kokalj, A., Lazzeri, M., Samos, L.M.,Marzari, N.,Mauri, F., Mazzarello, R., Paolini, S.,Pasquarello, A., Paulatto, L., Sbraccia, C., Scandolo, S., Sclauzero, G., Seitsonen, A.P., Smogunov, A., Umari, P., & Wentzcovitch,, R.M. (2009). Quantum Espresso: a modular and open-source software project for quantum simulations of materials. Journal of Physics: Condensed Matter, 21, 395502. doi:10.1088/0953-8984/21/39/395502
  • Granville, S., Ruck, B.J., Budde, F., Koo, A., Pringle, D., Kuchler, F., Bittar, A., Williams, G.V.M. & Trodahl, H.J. (2006). Semiconducting ground state of GdN thin films. Physical Review B, 73, 235335. doi: 10.1103/PhysRevB.73.235335
  • Gupta, D. C., & Bhat, I. H. (2013). Electronic, ductile, phase transition and mechanical properties of Lu-monopnictides under high pressures. Journal of Molecular Modeling, 19, 5343-5354. doi:10.1007/s00894-013-2021-7
  • Hayashi, J., Shirotani, I., Tanaka, Y., Adachi, T. Shimomura, O., & Kikegawa, T. (2000). Phase transitions of LnSb (Ln=lanthanide) with NaCl-type structure at high pressures. Solid State Communications, 114, 561-565. doi:10.1016/S0038-1098(00)00113-7
  • Jakobsen, J.M., Madsen, G.K.H., Jorgensen, J.-E., Staun Olsen, J., & Gerward, L. (2002). High pressure behaviour of TbN: an X-ray diffraction and computational study. Solid State Communicaions, 121, 447–452.doi:10.1016/S0038-1098(01)00506-3
  • Kocak, B., Ciftci, Y.O., Colakoglu, K., & Deligoz, E. (2010). Structural, elastic, electronic, and thermodynamic properties of PrN from first principles calculations. Physica B, 405, 4139-4144. doi:10.1016/j.physb.2010.07.002
  • Lambrecht, W.R.L. (2000). Electronic structure and optical spectra of the semimetal ScAs and of the indirect-band-gap semiconductors ScN and GdN. Physical Review B, 62, 13538. doi:10.1103/PhysRevB.62.13538
  • Larson, P., & Lambrecht, W.R.L. (2007). Electronic structure of rare-earth nitrides using the LSDA+U approach: Importance of allowing 4f orbitals to break the cubic crystal symmetry. Physical Review B, 75, 045114.doi:10.1103/PhysRevB.75.045114
  • Mir, S.H., Jha, P.C., Islam, M.S., Banerjee, A., Luo, W., Dabhi, S.D., Jha, P.K., & Ahuja, R. (2016). Static and dynamical properties of heavy actinide monopnictides of lutetium. Scientific Reports, 6, 29309. doi: 10.1038/srep29309
  • Monkhorst, H.J., & Pack, J.D. (1976). Special points for Brillouin-zone integrations. Physical Review B,13, 5188. doi:10.1103/PhysRevB.13.5188
  • Mukherjee, D., Sahoo, B.D., Joshi, K.D., & Gupta, S.C. (2013). Stabilization of tetragonal phase in LaN under high pressure via Peierls distortion. High Pressure Research, 33, 563-571.doi:10.1080/08957959.2013.809716
  • Natali, F. Ruck, B.J., Plank, N.O.V., Trodahl, H.J., Granville, S., Meyer, C., & Lambrecht, W.R.L. (2013). Rare-earth mononitrides. Progress in Materials Science, 58, 13116-1360. doi:10.1016/j.pmatsci.2013.06.002
  • Niwa, K., Hasegawa, M., & Yagi, T. (2009). Synthesis of Ln nitrides (Ln = Ce, Pr, Gd, Lu) in high pressure and temperature. Journal of Alloys and Compounds, 477, 493-497. doi:10.1016/j.jallcom.2008.10.064
  • Oualdine, A., Bentouaf, A., Chebli, A., Nouamane, B., Bouyakoub, A.Z., & Aissa B. (2018). Structural, elastic, and electronic properties of CeN and LuN using: Ab Initio study.Journal of Superconductivity and Novel Magnetism, 31, 3323–3330. doi:10.1007/s10948-018-4604-0
  • Pagare, G., Sanyal, P.S., & Jha, P.K. (2005). High-pressure behaviour of lanthanum monopnictide. Journal of Alloys and Compounds, 398, 16-20. doi:10.1016/j.jallcom.2005.02.044
  • Painter,G.S., Averill, F.W., Becher, P.F., Shibata, N., Benthem, K.V., & Pennycook, S.J. (2008). First-principles study of rare earth adsorption at β-Si3N4 interfaces. Physical Review B, 78, 214-206. doi:10.1103/PhysRevB.78.214206
  • Perdew,J.P, & Zunger, A. (1981). Self-interaction correction to density-functional approximations for many-electron systems. Physical Review B, 23, 5048-5079.doi:10.1103/PhysRevB.23.5048
  • Rukmangad, A., Aynyas, M., & Sanyal, S.P. (2009). Structural and elastic properties of rare-earth nitrides at high pressure. Indian Journal of Pure& Applied Physics, 47, 114–118.doi:10.1007/s12648-010-0113-0
  • Sahoo, D., Mukherjee, D., Joshi, K. D., Kaushik, T. C., & Gupta S. C. (2016). Prediction of B1 to B10 phase transition in LuN under pressure: An ab-initio investigation. American Insitute of Physics Conference Proceedings, 1731, 030018. doi:10.1063/1.4947623
  • Schneider, S.B., Baumann, D., Salamat, A., & Schnick, W. (2012). Reversible high-pressure phase transition in LaN. Journal of Applied Physics ,111, 0935031. doi:10.1063/1.4709392
  • Shirotani,I., Yamanashi, K., Hayashi, J., Ishimatsu, N., Shimomura, O., & Kikegawa, T. (2003). Pressure-inducedphase transitions of lanthanide monoarsenides LaAs and LuAs with a NaCl-type structure. Solid State Communication, 127, 573-576. doi:10.1016/S0038-1098(03)00491-5
  • Singh S. K., & Verma U. P. (2015). Investigation of high pressure phase transition and electronic properties of Lutetium Nitride. Journal of Physics: Conference Series, 640, 012029. doi:10.1088/1742-6596/640/1/012029
  • Vinet, P., Ferrante, J., Smith, J.R., & Rose, J.H. (1986). A universal equation of state for solids. Journal of Physics C, 19, L467-L473. doi: 0022-3719/86/200467
  • Winiarski M.J., & Kowalska D. (2019). Electronic structure of REN (RE = Sc, Y, La, and Lu) semiconductors by MBJLDA calculations. Materials Research Express, 6, 095910. doi:10.1088/2053-1591/ab31c2
  • Yadav, D.S., & Singh,D.V. (2016). Electronic, mechanical and thermal properties of binary rare-earth semiconducting materials. Journal of Pure Applied and Industrial Physics, 6(12), 221-227. doi:10.1016/j.jallcom.2012.05.016
  • Yang, J, Gao, F., Wang, H., Gou, H., Hao, X. & Li, Z. (2010). Elasitic properties and hardness calculations of lanthanide nitrides in rocksalt structure. Materials Chemistry and Physics, 119, 499-504. doi:10.1016/j.matchemphys.2009.10.004
  • Yang, X.C., Zhang, E.J., Ma, H.Y., & Xiao, J. P. (2013). First-Principles investigations of structural stability of LuN. Advanced Materials Research, 690, 559-563. doi:10.4028/www.science.net/AMR.690-693.529