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LuN'nin Yüksek Basınç Altında Yapısal, Elektronik ve Titreşimsel Özelliklerinin DFT ile İncelenmesi

Yıl 2021, Cilt: 26 Sayı: 1, 45 - 52, 30.04.2021

Öz

Bu çalışmada, kaya tuzu yapısındaki kübik Lütesyum Nitrit (LuN) bileşiğinin yapısal, elektronik ve örgü dinamiği özellikleri, Genelleştirilmiş Gradyan Yaklaşımı ile Yoğunluk Fonksiyoneli Teorisine dayalı olarak incelenmiştir. Örgü sabitleri, yığın modülü ve yığın modülü türevi gibi yapısal özellikler literatürle iyi bir uyum içindedir. Yüksek simetri doğrultuları boyunca, farklı basınçlar altındaki fonon dağılım eğrileri Yoğunluk Fonksiyoneli Teorisi’nin Doğrusal Tepki Yaklaşımı’na uygun olarak elde edilmiştir. Elde edilen pozitif fonon dağılım eğrileri, incelenen tüm materyallerin kararlı olduğunu göstermektedir. Ayrıca, optik fonon bant aralığının artan basınçla arttığı bulundu. Buna göre, LuN’nin optoelektronik uygulamalar için gelecek vaat eden bir malzeme olması öngörülmektedir. Bu araştırmanın gelecekteki birçok  çalışmaya ışık tutması bekleniyor.

Kaynakça

  • 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

DFT Investigations on Structural, Electronic and Vibrational Properties of LuN Under High Pressure

Yıl 2021, Cilt: 26 Sayı: 1, 45 - 52, 30.04.2021

Öz

In this study, the structural, electronic and lattice dynamics properties of cubic lutetium nitride (LuN) compound in the rocksalt structure have been investigated based on the Density Functional Theory with the Generalized Gradient Approximation. The structural properties, such as lattice constants, bulk modulus and bulk modulus derivative are in good agreement with literature. The phonon dispersion curves along high symmetry directions under various pressures were performed according to the Linear Response Approach of Density Functional Theory. Obtained positive phonon dispersion curves suggest that all studied materilas are stable. Moreover, the optical phonon band gap was found to be enhanced with increasing pressure. Accordingly, LuN is predicted to be a promising material for optoelectronic applications. This research is expected to shed light on many future works.

Kaynakça

  • 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
Toplam 33 adet kaynakça vardır.

Ayrıntılar

Birincil Dil İngilizce
Bölüm Makaleler
Yazarlar

Nazlı Boz Yurdaşan 0000-0002-8240-8071

Sinem Erden Gülebağlan 0000-0001-9446-2211

Aylin Yıldız Tunalı 0000-0001-8121-5756

Gönül Bilgeç Akyüz 0000-0001-9288-8876

Yayımlanma Tarihi 30 Nisan 2021
Gönderilme Tarihi 3 Ocak 2021
Yayımlandığı Sayı Yıl 2021 Cilt: 26 Sayı: 1

Kaynak Göster

APA Boz Yurdaşan, N., Erden Gülebağlan, S., Yıldız Tunalı, A., Bilgeç Akyüz, G. (2021). DFT Investigations on Structural, Electronic and Vibrational Properties of LuN Under High Pressure. Yüzüncü Yıl Üniversitesi Fen Bilimleri Enstitüsü Dergisi, 26(1), 45-52.