127
Views
2
CrossRef citations to date
0
Altmetric
Part B: Condensed Matter Physics

Structural, elastic, electronic and optical investigations of fluoride-perovskite NaBeF3: first-principles calculations

, ORCID Icon, , , &
Pages 634-649 | Received 24 May 2021, Accepted 19 Nov 2021, Published online: 20 Dec 2021

References

  • R. El Ouenzerfi, S. Ono, A. Quema, M. Goto, M. Sakai, N. Sarukura, T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, et al., Design of wide-gap fluoride heterostructures for deep ultraviolet optical devices. J. Appl. Phys. 96 (2004), pp. 7655–7659.
  • W.J. Yin, J.H. Yang, J. Kang, Y. Yan and S.H. Wei, Halide Perovskite materials for solar cells:a theoretical review. J. Mater. Chem. A. 3 (2015), pp. 8926–8942.
  • I. Chung, B. Lee, J. He, R.P.H. Chang and M.G. Kanatzidis, All-solid-state dye-sensitized solar cells with high efficiency. Nature 485 (2012), pp. 486–489.
  • N.K. Noel, S.D. Stranks, A. Abate, C. Wehrenfennig, S. Guarnera, A.A. Haghighirad, A. Sadhanala, G.E. Eperon, S.K. Pathak, M.B. Johnston, et al., Lead-free organic–inorganic tin halide perovskites for photovoltaic applications. Energy Environ. Sci. 7 (2014), pp. 3061–3068.
  • A.C. Garcia-Castro, N.A. Spaldin, A.H. Romero and E. Bousquet, Geometric ferroelectricity in fluoro-perovskites. Phys. Rev. B 89 (2013), pp. 1–6.
  • W. Shockley and H.J. Queisser, Detailed balance limit of efficiency of p-n junction solar cells. J. Appl. Phys. 32 (1961), pp. 510–519.
  • A. Hadj-Larbi, S. Hiadsi, M. Hadjab and M.A. Saeed, Optical study of cubic, and orthorhombic structures of XCaCl3 (X = K, Rb) compounds: comparative ab initio calculations. Optik. (Stuttg) 166 (2018), pp. 169–176.
  • F. Zhang, S. Chen, C. Lin and Y. Yin, Anodic-hydrothermal preparation of prism-shaped CaTiO3 structure on titanium surface. Appl. Surf. Sci. 257 (2011), pp. 3092–3096.
  • F. Zhang, Y. Mao, T.-J. Park and S.S. Wong, Green synthesis and propertycharacterization of single-cristalline Perovskite Fluoride Nanorods. Adv. 18 (2008), pp. 103–112.
  • P. Blaha, K. Schwarz, G.K.H. Madsen, D. Kvasnicka and J. Luitz, WIEN2k, An Augmented Plane Wave Plus Local Orbitals Program for Calculating Crystal Properties, 2nd ed., Vienna University of Technology, Vienna, 2001.
  • E. Sjöstedt, L. Nordström and D.J. Singh, An alternative way of linearizing the augmented plane-wave method. Solid State Commun. 114 (2000), pp. 15–20.
  • P. Hohenberg and W. Kohn, Inhomogeneous electron gas. Phys. Rev. B 136 (1964), pp. 864–871.
  • A. Bouamrane, J.P. Laval, J.-P Soulie and J.P. Bastide, Structural characterization of NaMgH2F and NaMgH3. Mater. Res. Bull. 35 (2000), pp. 545–549.
  • W.L.W. Ludekens and A.J.E. Welch, Reactions between metal oxides and fluorides: some new double-fluoride structures of type ABF3. Acta Crystal. 5 (1952), pp. 841.
  • J.P. Perdew, K. Burke and M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77 (1996), pp. 3865–3868.
  • E. Engel and S.H. Vosko, Exact exchange-only potentials and the virial relation as microscopic criteria for generalized gradient approximations. Phys. Rev. B 47 (1993), pp. 13164–13174.
  • F. Tran and P. Blaha, Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential. Phys. Rev. Lett. 102 (2009), pp. 226401.
  • P.E. Blochl, O. Jepsen and O.K. Andersen, Improved tetrahedron method for Brillouin-zone integrations. Phys. Rev. B 49 (1994), pp. 16223–16233.
  • F.D. Murnaghan, The compressibility of media under extreme pressures. Proc. Natl Acad. Sci. USA 30 (1944), pp. 244–247.
  • J.F. Nye, Physical Properties of Crystals: Their Representation by Tensors and Matrices, Oxford University Press, Oxford, 1985.
  • G.J. Ackland, High-pressure phases of group IV and III–V semiconductors. Rep. Prog. Phys. 64 (2001), pp. 483–516.
  • M.J. Mehl, J.E. Osburn, D.A. Papaconstantopoulous and M.B. Klein, Structural properties of ordered high-melting-temperature intermetallic alloys from first-principles total-energy calculations. Phys. Rev. B 41 (1990), pp. 10314–10323.
  • L.D. Landau and E.M. Lifshitz, Theory of Elasticity. 3rd English ed. Nauka, Moscow, 1987.
  • R. Hill, The elastic behaviour of a crystalline aggregate. Proc. Phys. Soc. A 65 (1952), pp. 349–354.
  • X. Wang, Z. Cheng, G. Liu, X. Dai, R. Khenata, L. Wang and A. Bouhemadou, Rare earth-based quaternary heusler compounds MCoVZ (M = Lu, Y; Z = Si, Ge) with tunable band characteristics for potential spintronic applications. IUCrJ 4 (2017), pp. 758–768.
  • S. Hiadsi, H. Bouafia, B. Sahli, B. Abidri, Bouaza A. and A. Akriche, Structural, mechanical, electronic and thermal properties of KZnF3 and AgZnF3 perovskites: FP-(L)APW + lo calculations. Solid State Sci. 58 (2016), pp. 1–13.
  • S.F. Pugh, XCII. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals. London, Edinburgh, Dublin Philos. Mag. J. Sci. 45 (1954), pp. 823–843.
  • D.G. Pettifor, Theoretical predictions of structure and related properties of intermetallics. Mater. Sci. Technol. 8 (1992), pp. 345–349.
  • W. Voigt, Lehrbuch der Kristallphysik, B.G. Teubner, Leipzig, 1928.
  • A. Reuss and Z. Angew, Berechnung der Fließgrenze von Mischkristallen auf Grund der Plastizitätsbedingung für Einkristalle. J. A. Math. Mech. 9 (1929), pp. 49–58.
  • M. Sahnoun, M. Zbiri, C. Daul, R. Khenata, H. Baltache and M. Driz, Full potential calculation of structural, electronic and optical properties of KMgF₃. Mater. Chem. Phys. 91 (2005), pp. 185–191.
  • F. Birch, Finite strain isotherm and velocities for single-crystal and polycrystalline NaCl at high pressures and 300°K. J. Geophys. Res.: Solid Earth 83 (1978), pp. 1257–1268.
  • H. Ehrenreich and M.H. Cohen, Self-consistent field approach to the many-electron problem. Phys. Rev. 115 (1959), pp. 786–790.
  • M. Dressel and G. Gruner, Electrodynamics of Solids: Optical Properties of Electrons in Matter, Cambridge University Press, UK, 2002.
  • R. Abt, C. Ambrosh-Draxl and P. knoll, Optical response of high temperature superconductors by full potential LAPW band structure calculations. Physica B 194 (1994), pp. 1451–1452.
  • R. Padmavathy, A. Amudhavalli, R. Rajeswarapalanichamy and K. Iyakutti, Electronic and optical properties of cubic perovskites CsPbCl3−yIy (y = 0, 1, 2, 3). Z. Naturforsch. 74(10) (2019), pp. 905–913.
  • de L. Kronig R., On the theory of dispersion of X-rays. J. Opt. Soc. Am. 12 (1926), pp. 547–557.
  • U. Schwarz, F. Wagner, K. Syassen and H. Hillebrecht, Effect of pressure on the optical-absorption edges of CsGeBr3 and CsGeCl3. Phys. Rev. B 53 (1996), pp. 12545–12548.

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.