First Principles Study of High-Pressure Phases of ScN

Authors

  • R. Yagoub Laboratory of Plasma Physics, Materials, Conductors, and Their Applications (LPPMCA)
  • H. Rekkab Djabri Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • S. Daoud Laboratory of Materials and Electronic Systems, Faculty of Sciences and Technology, Mohamed El Bachir El Ibrahimi University of Bordj BouArreridj
  • N. Beloufa Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • M. Belarbi Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • A. Haichour Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • C. Zegadi Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran
  • S. Louhibi Fasla Laboratory of Micro- and Nanophysics (LaMiN), National Polytechnic School of Oran

DOI:

https://doi.org/10.15407/ujpe66.8.699

Keywords:

FP-LAPW, scandium nitride, phase transition, GGA, electronic structure

Abstract

We report the results of first-principles total-energy calculations for structural properties of scandium nitride (ScN) semiconductor compound in NaCl-type (B1), CsCl-type (B2), zincblende-type (B3), wurtzite-type (B4), NiAs-type (B81), CaSi-type (Bc), B-Sn-type (A5), and CuAu-type (L10) structures. Calculations have been performed with the use of the all-electron full-potential linearized augmented plane wave FP-LAPW method based on density-functional theory (DFT) in the generalized gradient approximation (GGA) for the exchange correlation energy functional. We predict a new phase transition from the most stable cubic NaCl-type structure (B1) to the B-Sn-type one (A5) at 286.82 GPa with a direct band-gap energy of about 1.975 eV. Our calculations show that ScN transforms from the orthorhombic CaSi-type structure (Bc) to A5 at 315 GPa. In agreement with earlier ab initio works, we find that B1 phase transforms to Bc, L10, and B2 structures at 256.27 GPa, 302.08 GPa, and 325.97 GPa, respectively. The electronic structure of A5 phase shows that ScN exhibits a direct band-gap at X point, with Eg of about 1.975 eV.

References

1. H. Berkok, A. Tebboune, M.N. Belkaid. Structural properties and new phase transitions of ScN using FP-LMTO method. Physica B 406, 3836 (2011).

https://doi.org/10.1016/j.physb.2011.07.006

B. Ul Haq, A. Afaq, G. Abdellatif, R. Ahmed, S. Naseem, R. Khenata. First principles study of scandium nitride and

yttrium nitride alloy system: Prospective material for optoelectronics. Superlattice Microst. 85, 24 (2015).

https://doi.org/10.1016/j.spmi.2015.04.018

B. Biswas, B. Saha. Development of semiconducting ScN. Phys. Rev. Materials. 3, 020301 (2019).

https://doi.org/10.1103/PhysRevMaterials.3.020301

A. Maachou, B. Amrani, M. Driz. Structural and electronic properties of III-V scandium compounds. Physica B 388, 384 (2007).

https://doi.org/10.1016/j.physb.2006.06.145

S. Tahri, A. Qteish, I.I. Al-Qasir, N. Meskini. Vibrational and thermal properties of ScN and YN: Quasiharmonic approximation calculations and anharmonic effects. J. Phys. Condens. Matter. 24, 035401 (2012).

https://doi.org/10.1088/0953-8984/24/3/035401

V. Adhikari, N.J. Szymanski, I. Khatri, D. Gall, S.V. Khare. First principles investigation into the phase stability and enhanced hardness of TiN-ScN and TiN-YN alloys. Thin Solid Films 688, 137284 (2019).

https://doi.org/10.1016/j.tsf.2019.05.003

M.J. Winiarski, D. Kowalska. Structural, electronic, optical and magnetic properties of EuO and DyO compounds: Ab initio study. Mater. Res. Express 6, 095910 (2019).

A.T.A. Meenaatci, R. Rajeswarapalanichamy, K. Iyakutti. Investigation of structural stability and electronic properties of group III nitrides: A first principles study. Phase Transit. 86, 570 (2013).

https://doi.org/10.1080/01411594.2012.713486

H. Rekab-Djabri, R. Khatir, S. Louhibi-Fasla, I. Messaoudi, H. Achour. FPLMTO study of new phase changes in CuX (X = Cl, Br, I) compounds under hydrostatic pressure. Comput. Condens. Matter. 10, 15 (2017).

https://doi.org/10.1016/j.cocom.2016.04.003

L. Boudaoud, W. Adli, R. Mecheref, N. Sekkal, F. Tair, B. Amrani, S. Louhibi, A. Tebboune. Electronic properties of cubic ScGaAs and ScGaN ternaries and superlattices. Superlattice Microst. 47, 361 (2010).

https://doi.org/10.1016/j.spmi.2009.11.006

P. Perdew, Y. Wang. Erratum: Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).

https://doi.org/10.1103/PhysRevB.45.13244

P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka, J. Luitz. WIEN2k: An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties. Edited by K. Schwarz (Vienna University of Technology, 2001).

P. Hohenberg, W. Kohn. In homogeneous electron gas. Phys. Rev. B 136, 864 (1964).

https://doi.org/10.1103/PhysRev.136.B864

W. Kohn, L.J. Sham. Self-consistent equations including exchange and correlation effect. Phys. Rev. A 140, 1133 (1965).

https://doi.org/10.1103/PhysRev.140.A1133

J.P. Perdew, Y. Wang. Accurate and simple analytic representation of the electron-gas correlation energy. Phys. Rev. B 45, 13244 (1992).

https://doi.org/10.1103/PhysRevB.45.13244

L.A. Palomino-Rojas, M. Lуpez-Fuentes, G.H. Cocoletzi, G. Murrieta, Romeo de Coss, N. Takeuchi. Density functional study of the structural properties of silver halides: LDA vs GGA calculations. Solid State Sci. 10, 1228 (2008).

https://doi.org/10.1016/j.solidstatesciences.2007.11.022

F.D. Murnaghan. The compressibility of media under extreme pressures. Proc. Natl. Acad. Sci. USA30, 5390 (1944).

https://doi.org/10.1073/pnas.30.9.244

A.R. Oganov, J.P. Brodholt, G.D. Price. Ab Initio Theory of Phase Transitions and Thermoelasticity of Minerals. Edited by C.M. Gramaccioli (E'otv'os University Press, Budapest, 2002).

R. Yagoub, A. Hadjfatah, S. Louhibi-Fasla, S. Daoud, S. Bahlouli, A. Haichour, C. Zegadi. J. Nano-Electron. Phys. 12 (5), 05009 (2020).

A. Tebboune, D. Rached, A. Benzair, N. Sekkal, A.H. Belbachir. Structural and electronic properties of ScSb, ScAs, ScP and ScN. Phys. Status Solidi B 243, 2788 (2006).

https://doi.org/10.1002/pssb.200541356

N. Takeuchi. First-principles calculations of the groundstate properties and stability of ScN. Phys. Rev. B 65, 045204 (2002).

https://doi.org/10.1103/PhysRevB.65.045204

D. Gall, I. Petrov, N. Hellgren, L. Hulman, J-E. Sundgren, J.E. Greene. Growth of poly- and single-crystal ScN on MgO(001): Role of low-energy N2+ irradiation in determining texture, microstructure evolution, and mechanical properties. J. Appl. Phys. 84, 6034 (1998).

https://doi.org/10.1063/1.368913

S. Daoud, N. Bioud, N. Lebga, L. Belagraa, R. Mezouar. Pressure effect on structural, elastic and electronic properties of (B3) BSb compoundIndian. J. Phys. 87, 355 (2013).

https://doi.org/10.1007/s12648-012-0231-y

M. G¨uler, E. G¨uler. Elastic, mechanical and phonon behavior of wurtzite cadmium sulfide under Pressure. Crystals. 7, 164 (2017).

https://doi.org/10.3390/cryst7060164

M. Benchehima, H. Abid, K. Benchikh. First-principles calculations of the structural and optoelectronic properties of BSb1−x Asx ternary alloys in zinc blende structure. Mater. Chem. Phys. 198, 214 (2017).

https://doi.org/10.1016/j.matchemphys.2017.06.009

S. Adachi. Properties of Group-IV, III-V and II-VI Semiconductors (Wiley, 2005) [ISBN: 9780470090329].

https://doi.org/10.1002/0470090340

V.P. Vasil'ev, J.-C. Gachon.Thermodynamic properties of III-V compounds. Inorg. Mater. 42, 1176 (2006).

https://doi.org/10.1134/S0020168506110021

M.E. Fine, L.D. Brown, H.L. Marcus. Elastic constants versus melting temperature in metals. Scr. Mater. 18, 951 (1984).

https://doi.org/10.1016/0036-9748(84)90267-9

W. Feng, S. Cui, H. Hu, G. Zhang, Z. Lv, Z. Gong. Phase stability, electronic and elastic properties of ScN. Physica B 405, 2599 (2010).

https://doi.org/10.1016/j.physb.2010.03.042

E. Ghafari, E. Witkoske, Y. Liu, C. Zhang, X. Jiang, A. Bukowski, B. Kucukgok, M. Lundstrom, I.T. Ferguson, N. Lu. Waste Energy Harvesting Using III-Nitrides Materials, in III-Nitride Materials, Devices and NanoStructures. Edited by Z.C. Feng, (World Scientific, 2017).

https://doi.org/10.1142/9781786343192_0002

K.A. Gschneidner, jr. Inorganic Compounds. In: Scandium, Its Occurrence, Chemistry, Physics, Metallurgy, Biology, and Technology. Edited by C.T. Horovitz (Academic press, 1975) [ISBN: 978-0-12-355850-3].

https://doi.org/10.1016/B978-0-12-355850-3.50013-7

N. Bouarissa. Pressure dependence of optoelectronic properties of GaN in the zinc-blende structure. Mater. Chem. Phys. 73, 51 (2002).

https://doi.org/10.1016/S0254-0584(01)00347-9

P. Bhardwaj, S. Singh. High pressure phase transition and elastic properties of covalent heavy rare-earth antimonides. J. Mol. Model. 17, 3057 (2011).

https://doi.org/10.1007/s00894-011-0980-0

D. Olego, M. Cardona. Pressure dependence of Raman phonons of Ge and 3C-SiC. Phys. Rev. B 25, 1151 (1982).

https://doi.org/10.1103/PhysRevB.25.1151

M. Aynyas, S.P. Sanyal, P.K. Jha. Structural phase transition and elastic properties of thorium pnictides at high pressure. Phys. Status Solidi B 229, 1459 (2002).

https://doi.org/10.1002/1521-3951(200202)229:3<1459::AID-PSSB1459>3.0.CO;2-J

P. Bhardwaj, S. Singh, N.K. Gaur. Structural, elastic and thermophysical properties of divalent metal oxides with NaCl structure. Mat. Res. Bull. 44, 1366 (2009).

https://doi.org/10.1016/j.materresbull.2008.12.012

P. Bhardwaj, R. Bhardwaj, S. Singh. Computational study of ScN. Procedia Comput. Sci. 57, 57 (2015).

https://doi.org/10.1016/j.procs.2015.07.365

R.E. Newnham. Properties of Materials: Anisotropy, Symmetry, Structure (Oxford University Press, 2005) [ISBN: 0-19-852075-1].

https://doi.org/10.1093/oso/9780198520757.003.0034

D. Holec, M. Friak, J. Neugebauer, P.H. Mayrhofer. Trends in the elastic response of binary early transition metal nitrides. Phys. Rev. B 85, 064101 (2012).

https://doi.org/10.1103/PhysRevB.85.064101

S. Daoud. Comment on the effect of pressure on the physical properties of Cu3N. Phys. Scr. 91, 057001 (2016). https://doi.org/10.1088/0031-8949/91/5/057001

M. G¨uler, E. G¨uler. Theoretical analysis of elastic, mechanical and phonon properties of wurtzite zinc sulfide under pressure. Crystals. 7, 161 (2017). https://doi.org/10.3390/cryst7060161

S. Daoud. Structural and piezoelectric properties of BSb under high pressure: a DFT study. J. Nano-Electron. Phys. 11 (5), 05004 (2019). https://doi.org/10.21272/jnep.11(5).05004

R. Mohammad, S. Katircioglu. A comparative study for structural and electronic properties of single-crystal ScN. Condens. Matter Phys. 14, 23701 (2011). https://doi.org/10.5488/CMP.14.23701

J. Liu, X-B. Li, H. Zhang, W-J. Yin, H-B. Zhang, P. Peng, L-M. Liu. Electronic structures and optical properties of two-dimensional ScN and YN nanosheets. J. Appl. Phys. 115, 093504 (2014). https://doi.org/10.1063/1.4867515

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Published

2021-09-13

How to Cite

Yagoub, R., Rekkab Djabri, H., Daoud, S., Beloufa, N., Belarbi, M., Haichour, A., Zegadi, C., & Louhibi Fasla, S. (2021). First Principles Study of High-Pressure Phases of ScN. Ukrainian Journal of Physics, 66(8), 699. https://doi.org/10.15407/ujpe66.8.699

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Section

Plasma physics