First-principles study of lattice dynamical properties of the room-temperature P21/n and ground-state P21/c phases of WO3

First-principle density-functional theories; First-principle study; Hybrid functional; Hybrid functionals; Lattice dynamical properties; Metastable phase; Structure and energetics; Theoretical study; Zone-center phonons; Electronic, Optical and Magnetic Materials; Condensed Matter Physics; Physics - Materials Science

Abstract :

[en] Using first-principles density functional theory, we investigate the dynamical properties of the room-temperature P21/n and ground-state P21/c phases of WO3. As a preliminary step, we assess the validity of various standard and hybrid functionals, concluding that the best description is achieved with the B1-WC hybrid functional while a reliable description can also be provided using the standard LDA functional. We also carefully rediscuss the structure and energetics of all experimentally observed and a few hypothetical metastable phases in order to provide deeper insight into the unusual sequence of phase transition of WO3 with temperature. Then, we provide a comprehensive theoretical study of the lattice dynamical properties of the P21/n and P21/c phases, reporting zone-center phonons, infrared and Raman spectra, as well as the full phonon dispersion curves, which attest to the dynamical stability of both phases. We carefully discuss the spectra, explaining the physical origin of their main features and evolution from one phase to another. We reveal a systematic connection between the dynamical and structural properties of WO3, highlighting that the number of peaks in the high-frequency range of the Raman spectrum appears as a fingerprint of the number of antipolar distortions that are present in the structure and a practical way to discriminate between the different phases.

Disciplines :

Physics

Author, co-author :

Hassani, Hamideh ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM) ; Department of Physics, University of Antwerp, Antwerp, Belgium

Partoens, Bart; Department of Physics, University of Antwerp, Antwerp, Belgium

Bousquet, Eric ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Ghosez, Philippe ; Université de Liège - ULiège > Complex and Entangled Systems from Atoms to Materials (CESAM)

Language :

English

Title :

First-principles study of lattice dynamical properties of the room-temperature P21/n and ground-state P21/c phases of WO3

Publication date :

2022

Journal title :

Physical Review. B

ISSN :

2469-9950

eISSN :

2469-9969

Publisher :

American Physical Society

Volume :

105

Issue :

Peer reviewed :

Peer Reviewed verified by ORBi

Tags :

CÉCI : Consortium des Équipements de Calcul Intensif
Tier-1 supercomputer

Additional URL :

https://link.aps.org/article/10.1103/PhysRevB.105.014107

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE]

Funding text :

This work has been funded by the Communauté Française de Belgique (ARC AIMED G.A. 15/19-09) and a Methusalem project of the University of Antwerp. E.B. thanks the FRS-FNRS for support. The authors acknowledge the CECI supercomputer facilities funded by the FRS-FNRS (Grant No. 2.5020.1), the Tier-1 supercomputer of the Fédération Wallonie-Bruxelles funded by the Walloon Region (Grant No. 1117545), and the computing facilities of the Flemish Supercomputer Center. We acknowledge that the results of this research have been achieved using the DECI resource BEM based in Poland at Wrocław with support from the PRACE OFFSPRING project.

Available on ORBi :

since 22 February 2022

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Bibliography

G. A. Niklasson and C. G. Granqvist, J. Mater. Chem. 17, 127 (2007) 0959-9428 10.1039/B612174H.
S. K. Deb, Sol. Energy Mater. Sol. Cells 92, 245 (2008) 0927-0248 10.1016/j.solmat.2007.01.026.
M. Bourdin, M. Gaudon, F. Weill, M. Duttine, M. Gayot, Y. Messaddeq, and T. Cardinal, Nanomaterials 9, 1555 (2019) 2079-4991 10.3390/nano9111555.
B. Gerand, G. Nowogrocki, J. Guenot, and M. Figlarz, J. Solid State Chem. 29, 429 (1979) 0022-4596 10.1016/0022-4596(79)90199-3.
T. Lee, Y. Lee, W. Jang, and A. Soon, J. Mater. Chem. A 4, 11498 (2016) 2050-7488 10.1039/C6TA03659G.
S. Nakakura, A. F. Arif, F. G. Rinaldi, T. Hirano, E. Tanabe, R. Balgis, and T. Ogi, Adv. Powder Technol. 30, 6 (2019) 0921-8831 10.1016/j.apt.2018.09.040.
A. D. Walkingshaw, N. A. Spaldin, and E. Artacho, Phys. Rev. B 70, 165110 (2004) 1098-0121 10.1103/PhysRevB.70.165110.
S. Tosoni, C. Di Valentin, and G. Pacchioni, J. Phys. Chem. C 118, 3000 (2014) 1932-7447 10.1021/jp4123387.
B. Ingham, S. C. Hendy, S. V. Chong, and J. L. Tallon, Phys. Rev. B 72, 075109 (2005) 1098-0121 10.1103/PhysRevB.72.075109.
M. B. Johansson, G. Baldissera, I. Valyukh, C. Persson, H. Arwin, G. A. Niklasson, and L. Österlund, J. Phys.: Condens. Matter 25, 205502 (2013) 0953-8984 10.1088/0953-8984/25/20/205502.
D. B. Migas, V. L. Shaposhnikov, V. N. Rodin, and V. E. Borisenko, J. Appl. Phys. 108, 093713 (2010) 0021-8979 10.1063/1.3505688.
C. Mardare and A. W. Hassel, Phys. Status Solidi A 216, 1900047 (2019) 1862-6300 10.1002/pssa.201900047.
R. Bhagat, M. Jackson, D. Inman, and R. Dashwood, J. Electrochem. Soc. 156, E1 (2009) 0013-4651 10.1149/1.2999340.
C. J. Howard, V. Luca, and K. S. Knight, J. Phys.: Condens. Matter 14, 377 (2002) 0953-8984 10.1088/0953-8984/14/3/308.
K. R. Locherer, I. P. Swainson, and E. K. H. Salje, J. Phys.: Condens. Matter 11, 6737 (1999) 0953-8984 10.1088/0953-8984/11/35/312.
W. L. Kehl, R. G. Hay, and D. Wahl, J. Appl. Phys. 23, 212 (1952) 0021-8979 10.1063/1.1702176.
T. Vogt, P. M. Woodward, and B. A. Hunter, J. Solid State Chem. 144, 209 (1999) 0022-4596 10.1006/jssc.1999.8173.
E. Salje, Acta Crystallogr., Sect. B 33, 574 (1977) 0567-7408 10.1107/S0567740877004130.
B. O. Loopstra and H. M. Rietveld, Acta Crystallogr., Sect. B 25, 1420 (1969) 0567-7408 10.1107/S0567740869004146.
R. Diehl, G. Brandt, and E. Salje, Acta Crystallogr., Sect. B 34, 1105 (1978) 0567-7408 10.1107/S0567740878005014.
P. M. Woodward, A. W. Sleight, and T. Vogt, J. Phys. Chem. Solids 56, 1305 (1995) 0022-3697 10.1016/0022-3697(95)00063-1.
E. K. H. Salje, S. Rehmann, F. Pobell, D. Morris, K. Knight, T. Herrmannsdörfer, and M. Dove, J. Phys.: Condens. Matter 9, 6563 (1997) 0953-8984 10.1088/0953-8984/9/31/010.
P. M. Woodward, A. W. Sleight, and T. Vogt, J. Solid State Chem. 131, 9 (1997) 0022-4596 10.1006/jssc.1997.7268.
E. Salje, Ferroelectrics 12, 215 (1976) 0015-0193 10.1080/00150197608244166.
H. Hamdi, E. K. H. Salje, P. Ghosez, and E. Bousquet, Phys. Rev. B 94, 245124 (2016) 2469-9950 10.1103/PhysRevB.94.245124.
E. Bousquet, H. Hamdi, P. Aguado-Puente, E. K. H. Salje, E. Artacho, and P. Ghosez, Phys. Rev. Research 2, 012052 (R) (2020) 2643-1564 10.1103/PhysRevResearch.2.012052.
P. P. González-Borrero, F. Sato, A. N. Medina, M. L. Baesso, A. C. Bento, G. Baldissera, C. Persson, G. A. Niklasson, C. G. Granqvist, and A. Ferreira Da Silva, Appl. Phys. Lett. 96, 061909 (2010) 0003-6951 10.1063/1.3313945.
Y. Ping, D. Rocca, and G. Galli, Phys. Rev. B 87, 165203 (2013) 1098-0121 10.1103/PhysRevB.87.165203.
X. Liu and H.-Q. Fan, R. Soc. Open Sci. 5, 171921 (2018) 2054-5703 10.1098/rsos.171921.
N. Mascello, N. A. Spaldin, A. Narayan, and Q. N. Meier, Phys. Rev. Research 2, 033460 (2020) 2643-1564 10.1103/PhysRevResearch.2.033460.
H. Yang, H. Sun, Q. Li, P. Li, K. Song, B. Song, and L. Wang, Vacuum 164, 411 (2019) 0042207X 10.1016/j.vacuum.2019.03.053.
D. I. Bilc, R. Orlando, R. Shaltaf, G. M. Rignanese, J. Íñiguez, and P. Ghosez, Phys. Rev. B 77, 165107 (2008) 1098-0121 10.1103/PhysRevB.77.165107.
M. Causà, R. Dovesi, C. Pisani, R. Colle, and A. Fortunelli, Phys. Rev. B 36, 891 (1987) 0163-1829 10.1103/PhysRevB.36.891.
X. Gonze, J. M. Beuken, R. Caracas, F. Detraux, M. Fuchs, G. M. Rignanese, L. Sindic, M. Verstraete, G. Zerah, F. Jollet, M. Torrent, A. Roy, M. Mikami, P. Ghosez, J. Y. Raty, and D. C. Allan, Comput. Mater. Sci. 25, 478 (2002) 0927-0256 10.1016/S0927-0256(02)00325-7.
X. Gonze, Comput. Phys. Commun. 180, 2582 (2009) 0010-4655 10.1016/j.cpc.2009.07.007.
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. Côté, F. Dahm, F. Da Pieve, M. Delaveau, M. Di Gennaro, B. Dorado, C. Espejo, Comput. Phys. Commun. 205, 106 (2016) 0010-4655 10.1016/j.cpc.2016.04.003.
X. Gonze, B. Amadon, G. Antonius, F. Arnardi, L. Baguet, J.-M. Beuken, J. Bieder, F. Bottin, J. Bouchet, E. Bousquet, N. Brouwer, F. Bruneval, G. Brunin, T. Cavignac, J.-B. Charraud, W. Chen, M. Côté, S. Cottenier, J. Denier, G. Geneste, Comput. Phys. Commun. 248, 107042 (2020) 0010-4655 10.1016/j.cpc.2019.107042.
J. P. Perdew and Y. Wang, Phys. Rev. B 45, 13244 (1992) 0163-1829 10.1103/PhysRevB.45.13244.
J. P. Perdew, A. Ruzsinszky, G. I. Csonka, O. A. Vydrov, G. E. Scuseria, L. A. Constantin, X. Zhou, and K. Burke, Phys. Rev. Lett. 100, 136406 (2008) 0031-9007 10.1103/PhysRevLett.100.136406.
Z. Wu and R. E. Cohen, Phys. Rev. B 73, 235116 (2006) 10.1103/PhysRevB.73.235116.
M. J. van Setten, M. Giantomassi, E. Bousquet, M. J. Verstraete, D. R. Hamann, X. Gonze, and G.-M. Rignanese, Comput. Phys. Commun. 226, 39 (2018) 0010-4655 10.1016/j.cpc.2018.01.012.
C. G. Broyden, IMA J. Appl. Math. 6, 222 (1970) 0272-4960 10.1093/imamat/6.3.222.
X. Gonze, D. C. Allan, and M. P. Teter, Phys. Rev. Lett. 68, 3603 (1992) 0031-9007 10.1103/PhysRevLett.68.3603.
S. Baroni, P. Giannozzi, and A. Testa, Phys. Rev. Lett. 58, 1861 (1987) 0031-9007 10.1103/PhysRevLett.58.1861.
H. Djani, A. C. Garcia-Castro, W.-Y. Tong, P. Barone, E. Bousquet, S. Picozzi, and P. Ghosez, npj Quantum Mater. 4, 51 (2019) 2397-4648 10.1038/s41535-019-0190-z.
J. Heyd, G. E. Scuseria, and M. Ernzerhof, J. Chem. Phys. 118, 8207 (2003) 0021-9606 10.1063/1.1564060.
D. Figgen, K. A. Peterson, M. Dolg, and H. Stoll, J. Chem. Phys. 130, 164108 (2009) 10.1063/1.3119665.
F. Pascale, C. M. Zicovich-Wilson, F. López Gejo, B. Civalleri, R. Orlando, and R. Dovesi, J. Comput. Chem. 25, 888 (2004) 0192-8651 10.1002/jcc.20019.
C. M. Zicovich-Wilson, F. Pascale, C. Roetti, V. R. Saunders, R. Orlando, and R. Dovesi, J. Comput. Chem. 25, 1873 (2004) 0192-8651 10.1002/jcc.20120.
R. D. King-Smith and D. Vanderbilt, Phys. Rev. B 47, 1651 (1993) 0163-1829 10.1103/PhysRevB.47.1651.
M. Ferrero, B. Civalleri, M. Rérat, R. Orlando, and R. Dovesi, J. Chem. Phys. 131, 214704 (2009) 0021-9606 10.1063/1.3267861.
M. Ferrero, M. Rérat, B. Kirtman, and R. Dovesi, J. Chem. Phys. 129, 244110 (2008) 0021-9606 10.1063/1.3043366.
D. Orobengoa, C. Capillas, M. I. Aroyo, and J. M. Perez-Mato, J. Appl. Crystallogr. 42, 820 (2009) 0021-8898 10.1107/S0021889809028064.
E. Bousquet, M. Dawber, N. Stucki, C. Lichtensteiger, P. Hermet, S. Gariglio, J.-M. Triscone, and P. Ghosez, Nature (London) 452, 732 (2008) 0028-0836 10.1038/nature06817.
J. Young, A. Stroppa, S. Picozzi, and J. M. Rondinelli, J. Phys.: Condens. Matter 27, 283202 (2015) 0953-8984 10.1088/0953-8984/27/28/283202.
N. A. Benedek, J. M. Rondinelli, H. Djani, P. Ghosez, and P. Lightfoot, Dalton Trans. 44, 10543 (2015) 1477-9226 10.1039/C5DT00010F.
F. Detraux, P. Ghosez, and X. Gonze, Phys. Rev. B 56, 983 (1997) 0163-1829 10.1103/PhysRevB.56.983.
P. Ghosez, X. Gonze, P. Lambin, and J.-P. Michenaud, Phys. Rev. B 51, 6765 (1995) 0163-1829 10.1103/PhysRevB.51.6765.
P. Ghosez, J.-P. Michenaud, and X. Gonze, Phys. Rev. B 58, 6224 (1998) 0163-1829 10.1103/PhysRevB.58.6224.
S. Sawada and G. C. Danielson, Phys. Rev. 113, 1008 (1959) 0031-899X 10.1103/PhysRev.113.1008.
C. Santato, M. Odziemkowski, M. Ulmann, and J. Augustynski, J. Am. Chem. Soc. 123, 10639 (2001) 0002-7863 10.1021/ja011315x.
X. Gonze, P. Ghosez, and R. W. Godby, Phys. Rev. Lett. 74, 4035 (1995) 0031-9007 10.1103/PhysRevLett.74.4035.
E. Salje, Acta Crystallogr., Sect. A 31, 360 (1975) 0567-7394 10.1107/S0567739475000757.
J. Gabrusenoks, A. Veispals, A. von Czarnowski, and K.-H. Meiwes-Broer, Electrochim. Acta 46, 2229 (2001) 0013-4686 10.1016/S0013-4686(01)00364-4.
M. F. Daniel, B. Desbat, J. C. Lassegues, B. Gerand, and M. Figlarz, J. Solid State Chem. 67, 235 (1987) 0022-4596 10.1016/0022-4596(87)90359-8.
K. Thummavichai, N. Wang, F. Xu, G. Rance, Y. Xia, and Y. Zhu, R. Soc. Open Sci. 5, 171932 (2018) 2054-5703 10.1098/rsos.171932.
R. F. Garcia-Sanchez, T. Ahmido, D. Casimir, S. Baliga, and P. Misra, J. Phys. Chem. A 117, 13825 (2013) 1089-5639 10.1021/jp408303p.
X. B. Chen, J. Korean Phys. Soc. 58, 100 (2011) 0374-4884 10.3938/jkps.58.100.
H. Zobeiri, R. Wang, C. Deng, Q. Zhang, and X. Wang, J. Phys. Chem. C 123, 23236 (2019) 1932-7447 10.1021/acs.jpcc.9b06892.
R. W. Berg, I. M. Ferré, and S. J. Schäffer, Vib. Spectrosc. 42, 346 (2006) 0924-2031 10.1016/j.vibspec.2006.05.021.
L. H. Hoang, N. T. Hien, W. S. Choi, Y. S. Lee, K. Taniguchi, T. Arima, S. Yoon, X. B. Chena, and I. S. Yang, J. Raman Spectrosc. 41, 1005 (2010) 0377-0486 10.1002/jrs.2542.
M. Maczka, L. Macalik, and J. Hanuza, J. Raman Spectrosc. 40, 2099 (2009) 0377-0486 10.1002/jrs.2378.
Y. Wang, S. L. Shang, H. Fang, Z. K. Liu, and L. Q. Chen, npj Comput. Mater. 2, 16006 (2016) 2057-3960 10.1038/npjcompumats.2016.6.