The Quasiparticle Electronic Energy Bands of the Cubic KMgF₃ Perovskite under Pressure Effect

• Authors: S. Syrotyuk , V. Shved , Yu. Klysko
• Languages of publication: EN

Abstracts

EN

First-principles calculations have been carried out to study the electronic properties of the KMgF₃ perovskite crystal. On first stage the calculations were performed within the generalized gradient approximation. On the second stage we have evaluated the quasiparticle corrections to the generalized gradient approximation band structure. These significantly improved electronic energies have been found here for the first time on base of the quasiparticle approach as implemented in the ABINIT code. Also, the pressure dependent parameters of electronic energy band spectra were found in the generalized gradient approximation. For the first time the pressure dependent electronic band energies have been evaluated within the quasiparticle approach. The generalized gradient approximation band gap parameters are in good agreement with the literature data, obtained with local density approximation or generalized gradient approximation exchange-correlation functionals and are much underestimated compared with the experiment. The quasiparticle band gap agrees well with the measured value.

Keywords

EN

71.15.Ap; 71.15.Mb; 71.15.Qe

Discipline

• 71.15.Ap: Basis sets (LCAO, plane-wave, APW, etc.) and related methodology (scattering methods, ASA, linearized methods, etc.)
• 71.15.Mb: Density functional theory, local density approximation, gradient and other corrections
• 71.15.Qe: Excited states: methodology(see also 71.10.Li Excited states and pairing interactions in model systems)

• Journal: Acta Physica Polonica A
• Year: 2018
• Volume: 133
• Issue: 4
• Pages: 990-993

Dates

published

2018-04

Contributors

author

S. Syrotyuk

• Department of Semiconductor Electronics, Lviv Polytechnic National University, 79013 Lviv, Ukraine

author

V. Shved

• Department of Semiconductor Electronics, Lviv Polytechnic National University, 79013 Lviv, Ukraine

author

Yu. Klysko

• Department of Semiconductor Electronics, Lviv Polytechnic National University, 79013 Lviv, Ukraine

References

• [1] A.V. Gektin, J. Lumin. 87, 1283 (2000) , doi: 10.1016/S0022-2313(99)00579-7
• [2] M. Yamaga, M. Honda, N. Kawamata, T. Fujita, K. Shimamura, T. Fukuda, J. Phys. Condens. Matter 13, 3461 (2001) , doi: 10.1088/0953-8984/13/14/318
• [3] S. Mahlik, K. Wisniewski, M. Grinberg, Hyo Jin Seo, Opt. Mater. 33, 996 (2011) , doi: 10.1016/j.optmat.2010.11.013
• [4] D.J. Daniel, U. Madhusoodanan, O. Annalakshmi, M.T. Jose, P. Ramasamy, Opt. Mater. 45, 224 (2015) , doi: 10.1016/j.optmat.2015.03.043
• [5] N.J.M. Le Masson, A.J.J. Bos, C.W.E. Van Eijk, C. Furetta, J.P. Chaminade, Radiat. Protect. Dosim. 100, 229 (2002) , doi: 10.1093/oxfordjournals.rpd.a005853
• [6] M. Martini, F. Meinardi, A. Scacco, Chem. Phys. Lett. 293, 43 (1998) , doi: 10.1016/S0009-2614(98)00764-7
• [7] M.D. Whitfeld, S.P. Lansley, O. Gaudin, R.D. McKeag, N. Rizvi, R.B. Jackman, Diam. Relat. Mater. 10, 693 (2001) , doi: 10.1016/S0925-9635(00)00518-5
• [8] T. Nishimatsu, N. Terakubo, H. Mizuseki, Y. Kawazoe, D.A. Pawlak, K. Shimamura, T. Fukuda, Jpn. J. Appl. Phys. 41, 365 (2002) , doi: 10.1143/JJAP.41.L365
• [9] H. Sato, A. Bensalah, N. Solovieva, A. Beitlerova, A. Vedda, M. Martini, M. Nikl, T. Fukuda, Radiat. Meas. 38, 463 (2004) , doi: 10.1016/j.radmeas.2004.01.036
• [10] M. Sahnoun, M. Zbiri, C. Daul, R. Khenata, H. Baltache, M. Driz, Mater. Chem. Phys. 91, 185 (2005) , doi: 10.1016/j.matchemphys.2004.11.019
• [11] F. Cheng, T.-Y. Liu, Q.-R. Zhang, H.-L. Qiao, X.-W. Zhou, Chin. Phys. Lett. 28, 3 (2011) , doi: 10.1088/0256-307X/28/3/036106
• [12] G. Pilania, V. Sharma, J. Mater. Sci. 48, 7635 (2013) , doi: 10.1007/s10853-013-7581-5
• [13] F. Cheng, T. Liu, Q. Zhang, H. Qiao, X. Zhou, Nucl. Instrum. Methods Phys. Res. B 268, 2403 (2010) , doi: 10.1016/j.nimb.2010.03.008
• [14] G. Vaitheeswaran, V. Kanchana, R.S. Kumar, A.L. Cornelius, M.F. Nicol, A. Svane, A. Delin, B. Johansson, Phys. Rev. B 76, 014107 (2007) , doi: 10.1103/PhysRevB.76.014107
• [15] Y. Emül, D. Erbahar, M. Açıkgöz, J. Appl. Phys. 118, 063903 (2015) , doi: 10.1063/1.4928327
• [16] P.E. Blöchl, Phys. Rev. B 50, 17953 (1994) , doi: 10.1103/PhysRevB.50.17953
• [17] M. Torrent, F. Jollet, F. Bottin, G. Zerah, X. Gonze, Comput. Mater. Sci. 42, 337 (2008) , doi: 10.1016/j.commatsci.2007.07.020
• [18] B. Arnaud, M. Alouani, Phys. Rev. B 62, 4464 (2000) , doi: 10.1103/PhysRevB.62.4464
• [19] M. Shishkin, G. Kresse, Phys. Rev. B 74, 035101 (2006) , doi: 10.1103/PhysRevB.74.035101
• [20] A.R. Tackett, N.A.W. Holzwarth, G.E. Matthews, Comput. Phys. Commun. 135, 348 (2001) , doi: 10.1016/S0010-4655(00)00241-1
• [21] K.S. Aleksandrov, A.T. Anistratov, B.V. Beznosikov, N.V. Fedoseeva, Phase Transitions in the Crystals of Halide Compounds ABX₃, Science, Novosibirsk 1981 (in Russian)
• [22] X. Gonze, B. Amadon, P.-M. Anglade, J.-M. Beuken, F. Bottin, P. Boulanger, F. Bruneval, D. Caliste, R. Caracas, M. Cote, T. Deutsch, L. Genovese, Ph. Ghosez, M. Giantomassi, S. Goedecker, D.R. Hamann, P. Hermet, F. Jollet, G. Jomard, S. Leroux, M. Mancini, S. Mazevet, M.J.T. Oliveira, G. Onida, Y. Pouillon, T. Rangel, G.-M. Rignanese, D. Sangalli, R. Shaltaf, M. Torrent, M.J. Verstraete, G. Zerah, J.W. Zwanziger, Comput. Phys. Commun. 180, 258 (2009) , doi: 10.1016/j.cpc.2009.07.007
• [23] X. Gonze, F. Jollet, F. Abreu Araujo, D. Adams, B. Amadon, T. Applencourt, C. Audouze, J.-M. Beuken, J. Bieder, A. Bokhanchuk, E. Bousquet, F. Bruneval, D. Caliste, M. Cote, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, G. Geneste, L. Genovese, A. Gerossier, M. Giantomassi, Y. Gillet, D.R. Hamann, L. He, G. Jomard, J. Laflamme Janssen, S. Le Roux, A. Levitt, A. Lherbier, F. Liu, I. Lukacevic, A. Martin, C. Martins, M.J.T. Oliveira, S. Poncè, Y. Pouillon, T. Rangel, G.-M. Rignanese, A.H. Romero, B. Rousseau, O. Rubel, A.A. Shukri, M. Stankovski, M. Torrent, M.J. Van Setten, B. Van Troeye, M.J. Verstraete, D. Waroquiers, J. Wiktor, B. Xu, A. Zhou, J.W. Zwanziger, Computer Phys. Comm. 205, 106 (2016) , doi: 10.1016/j.cpc.2016.04.003
• [24] H.J. Monkhorst, J.D. Pack, Phys. Rev. B 13, 5188 (1976) , doi: 10.1103/PhysRevB.13.5188

Identifiers

DOI

10.12693/APhysPolA.131.990