Electronic, optical, thermoelectric and NMR properties of Rb₂XF₆ (X = Si, Pd) double perovskites for advanced energy recovery applications
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Heusler alloys: electronic and magnetic properties · Perovskite Materials and Applications · Magnetic and transport properties of perovskites and related materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (79)
Show source-provided references
1. M.R. Filip, G.E. Eperon, H.J. Snaith, F. Giustino, Steric engineering of metal-halide perovskites with tunable optical band gaps. Nat. Commun. 5, 5757 (2014)10.1038/ncomms6757 ↗
2. G. Volonakis, M.R. Filip, A.A. Haghighirad, N. Sakai, B. Wenger, H.J. Snaith, F. Giustino, Lead-free halide double perovskites via heterovalent substitution of noble metals. J. Phys. Chem. Lett. 7, 1254–1259 (2016)10.1021/acs.jpclett.6b00376 ↗
3. X.G. Zhao, J.H. Yang, Y. Fu, D. Yang, Q. Xu, L. Yu, S.H. Wei, L. Zhang, Design of lead-free inorganic halide perovskites for solar cells via cation-transmutation. J. Am. Chem. Soc. 139, 2630–2638 (2017)10.1021/jacs.6b09645 ↗
4. A.H. Slavney, T. Hu, A.M. Lindenberg, H. Karunadasa, I. A bismuth-halide double perovskite with long carrier recombination lifetime for photovoltaic applications. J. Am. Chem. Soc. 138, 2138–2141 (2016)10.1021/jacs.5b13294 ↗
5. E.T. McClure, M.R. Ball, W. Windl, P.M. Woodward, Cs₂AgBiX₆ (X = Br, Cl): New visible light absorbing, lead-free halide perovskite semiconductors. Chem. Mater. 28, 1348–1354 (2016)10.1021/acs.chemmater.5b04231 ↗
6. Z. Xiao, H. Lei, X. Zhang, Y. Zhou, H. Hosono, T. Kamiya, Ligand-hole in [SnI₆] unit and origin of band gap in photovoltaic perovskite variant Cs₂SnI₆. Bull. Chem. Soc. Jpn. 88, 1250–1255 (2015)10.1246/bcsj.20150110 ↗
7. W. Meng, X. Wang, Z. Xiao, J. Wang, D.B. Mitzi, Y. Yan, Parity-forbidden transitions and their impact on the optical absorption properties of lead-free metal halide perovskites and double perovskites. J. Phys. Chem. Lett. 7, 2994–2998 (2016)10.1021/acs.jpclett.6b02448 ↗
8. T.T. Tran, J.R. Panella, J.R. Chamorro, J.R. Morey, T.M. McQueen, Designing indirect–direct bandgap transitions in double perovskites. Mater. Horiz. 4, 688–693 (2017)10.1039/C7MH00239D ↗
9. F. Wei, Z. Deng, S. Sun, F. Xie, G. Kieslich, D.M. Evans, M.A. Carpenter, P.D. Bristowe, A.K. Cheetham, The synthesis, structure and electronic properties of a lead-free hybrid inorganic–organic double perovskite (MA)₂KBiCl₆ (MA = methylammonium). Mater. Horiz. 4, 473–479 (2017)
10. Z. Deng, F. Wei, S. Sun, G. Kieslich, A.K. Cheetham, P.D. Bristowe, Exploring the properties of lead-free hybrid double perovskites using a combined computational-experimental approach. J. Mater. Chem. A 4, 12025–12029 (2016)10.1039/C6TA05817E ↗
11. G. Volonakis, A.A. Haghighirad, R.L. Milot, W.H. Sio, M.R. Filip, B. Wenger, M.B. Johnston, L.M. Herz, H.J. Snaith, F. Giustino, Cs₂InAgCl₆: A new lead-free halide double perovskite with direct band gap. J. Phys. Chem. Lett. 8, 772–778 (2017)10.1021/acs.jpclett.6b02682 ↗
12. A.E. Maughan, A.M. Ganose, M.M. Bordelon, E.M. Miller, D.O. Scanlon, J.R. Neilson, Defect tolerance to intolerance in the vacancy-ordered double perovskite semiconductors Cs₂SnI₆ and Cs₂TeI₆. J. Am. Chem. Soc. 138, 8453–8464 (2016)10.1021/jacs.6b03207 ↗
13. B. Saparov, J.P. Sun, W. Meng, Z. Xiao, H.S. Duan, O. Gunawan, D. Shin, I.G. Hill, Y. Yan, D.B. Mitzi, Thin-film deposition and characterization of a Sn-deficient perovskite derivative Cs₂SnI₆. Chem. Mater. 28, 2315–2322 (2016)10.1021/acs.chemmater.6b00433 ↗
14. A. Kaltzoglou, M. Antoniadou, A.G. Kontos, C.C. Stoumpos, D. Perganti, E. Siranidi, V. Raptis, K. Trohidou, V. Psycharis, M.G. Kanatzidis, P. Falaras, Optical-vibrational properties of the Cs₂SnX₆ (X = Cl, Br, I) defect perovskites and hole-transport efficiency in dye-sensitized solar cells. J. Phys. Chem. C 120, 11777–11785 (2016)10.1021/acs.jpcc.6b02175 ↗
15. B. Lee, C.C. Stoumpos, N. Zhou, F. Hao, C. Malliakas, C.Y. Yeh, T.J. Marks, M.G. Kanatzidis, R.P. Chang, Air-stable molecular semiconducting iodosalts for solar cell applications: Cs₂SnI₆ as a hole conductor. J. Am. Chem. Soc. 136, 15379–15385 (2014)10.1021/ja508464w ↗
16. L.R. Morss, M. Siegal, L. Stenger, N. Edelstein, Preparation of cubic chloro complex compounds. Some alkali metal chloro complexes of the transition metals. Inorg. Chem. 9, 1771–1775 (1970)10.1021/ic50089a034 ↗
17. P.M. Woodward, A.W. Sleight, T. Vogt, Structure refinement of triclinic thermoelectric NaCo₂O₄. J. Solid State Chem. 131, 9–17 (1997)10.1006/jssc.1997.7268 ↗
18. G. Neue, C. Dybowski, M.L. Smith, M.A. Hepp, D.L. Perry, Determination of ²⁰⁷Pb chemical shift tensors from precise powder lineshape analysis. Solid State Nucl. Magn. Reson. 6, 241–250 (1996)10.1016/0926-2040(95)01225-7 ↗
19. W.S. Yang, B.W. Park, E.H. Jung, N.J. Jeon, Y.C. Kim, D.U. Lee, S.S. Shin, J. Seo, E.K. Kim, J.H. Noh, S. Seok, I. Iodide management in formamidinium-lead-halide–based perovskite layers for efficient solar cells. Science. 356, 1376–1379 (2017)10.1126/science.aan2301 ↗
20. N.J. Jeon, J.H. Noh, W.S. Yang, Y.C. Kim, S. Ryu, J. Seo, S. Seok, I. Compositional engineering of perovskite materials for high-performance solar cells. Nature. 517, 476–480 (2015)10.1038/nature14133 ↗
21. M. Saliba, T. Matsui, J.Y. Seo, K. Domanski, J.P. Correa-Baena, M.K. Nazeeruddin, S.M. Zakeeruddin, W. Tress, A. Abate, A. Hagfeldt, M. Grätzel, Cesium-containing triple cation perovskite solar cells: improved stability, reproducibility and high efficiency. Energy Environ. Sci. 9, 1989–1997 (2016)10.1039/C5EE03874J ↗
22. J. Luo, X. Wang, S. Li, J. Liu, Y. Guo, G. Niu, L. Yao, Y. Fu, L. Gao, Q. Dong, C. Zhao, M. Leng, F. Ma, W. Liang, L. Wang, S. Jin, J. Han, L. Zhang, J. Etheridge, J. Wang, Y. Yan, E.H. Sargent, J. Tang, Efficient and stable planar perovskite solar cells with all-inorganic Cs₂AgBiBr₆. Adv. Mater. 30, 1706278 (2018)
23. E. Greul, M.L. Petrus, A. Binek, P. Docampo, T. Bein, Highly stable, phase pure Cs₂AgBiBr₆ double perovskite thin films for optoelectronic applications. J. Mater. Chem. A 5, 19972–19981 (2017)10.1039/C7TA06816F ↗
24. M. Pantaler, K.T. Cho, V.I. Queloz, I. García Benito, C. Fettkenhauer, I. Anusca, M.K. Nazeeruddin, D.C. Lupascu, G. Grancini, Hysteresis-free lead-free double-perovskite solar cells by interface engineering. ACS Energy Lett. 3, 1781–1786 (2018)10.1021/acsenergylett.8b00871 ↗
25. S. Zhao, K. Yamamoto, S. Iikubo, S. Hayashi, N. Igawa, First-principles study of electronic and optical properties of lead-free double perovskites Cs₂NaBX₆ (B = Sb, Bi; X = Cl, Br, I). J. Phys. Chem. Solids. 117, 117–123 (2020)10.1016/j.jpcs.2018.02.032 ↗
26. H.M. Ghaithan, Z.A. Alahmed, S.M. Qaid, M. Hezam, A.S. Aldwayyan, Density functional theory analysis of structural, electronic, and optical properties of mixed-halide orthorhombic inorganic perovskites. ACS Omega. 5, 7468–7480 (2020)10.1021/acsomega.0c00197 ↗
27. Q. Mahmood, M. Yaseen, M. Hassan, M.S. Rashid, I. Tlili, A. Laref, Study of lead-free double perovskites X₂AgBiI₆ (X = K, Rb, Cs) for solar cells and thermoelectric applications. J. Mater. Res. Technol. 9, 10236–10243 (2020)
28. U.G. Jong, C.J. Yu, J.S. Ri, N.H. Kim, G.I. Ri, Influence of halide composition on the structural, electronic, and optical properties of mixed CH₃NH₃Pb(I₁₋ₓBrₓ)₃ perovskites calculated using the virtual crystal approximation method. Phys. Rev. B 94, 125139 (2016)10.1103/PhysRevB.94.125139 ↗
29. S.G. Kang, E. Leblebicioglu, A.C. Meng, B. Yildiz, First-principles prediction of the stability and electronic properties of the A₂MnI₆ (A = Cs, Rb) double perovskites. Chem. Mater. 32, 2012–2020 (2020)
30. M. Chen, M.G. Ju, A.D. Carl, Y. Zong, R.L. Grimm, J. Gu, X.C. Zeng, Y. Zhou, N.P. Padture, Cesium titanium(IV) bromide thin films based stable lead-free perovskite solar cells. Joule. 2, 558–570 (2018)10.1016/j.joule.2018.01.009 ↗
31. K.Z. Du, Q. Tu, X. Zhang, Q. Han, J. Liu, S. Zauscher, D.B. Mitzi, Two-dimensional lead(II) halide-based hybrid perovskites templated by acene alkylamines: crystal structures, optical properties, and piezoelectricity. Inorg. Chem. 56, 9291–9302 (2017)10.1021/acs.inorgchem.7b01094 ↗
32. G. Giorgi, J.I. Fujisawa, H. Segawa, K. Yamashita, Small photocarrier effective masses featuring ambipolar transport in methylammonium lead iodide perovskite: a density functional analysis. J. Phys. Chem. Lett. 4, 4213–4216 (2013)10.1021/jz4023865 ↗
33. J. Even, L. Pedesseau, J.M. Jancu, C. Katan, Importance of spin–orbit coupling in hybrid organic/inorganic perovskites for photovoltaic applications. J. Phys. Chem. Lett. 4, 2999–3005 (2013)10.1021/jz401532q ↗
34. L. Protesescu, S. Yakunin, M.I. Bodnarchuk, F. Krieg, R. Caputo, C.H. Hendon, R.X. Yang, A. Walsh, M.V. Kovalenko, Nanocrystals of cesium lead halide perovskites (CsPbX₃, X = Cl, Br, and I): novel optoelectronic materials showing bright emission with wide color gamut. Nano Lett. 15, 3692–3696 (2015)10.1021/nl5048779 ↗
35. X. Zhang, H. Lin, H. Huang, C. Reckmeier, Y. Zhang, W.C. Choy, A.L. Rogach, Enhancing the brightness of cesium lead halide perovskite nanocrystal based green light-emitting devices through the interface engineering with perfluorinated ionomer. Nano Lett. 16, 1415–1420 (2016)10.1021/acs.nanolett.5b04959 ↗
36. J. Li, L. Xu, T. Wang, J. Song, J. Chen, J. Xue, Y. Dong, B. Cai, Q. Shan, B. Han, H. Zeng, 50-fold EQE improvement up to 6.27% of solution-processed all-inorganic perovskite CsPbBr₃ QLEDs via surface ligand density control. Adv. Mater. 29, 1603885 (2017)10.1002/adma.201603885 ↗
37. De S. Wolf, J. Holovsky, S.J. Moon, P. Löper, B. Niesen, M. Ledinsky, F.J. Haug, J.H. Yum, C. Ballif, Organometallic halide perovskites: sharp optical absorption edge and its relation to photovoltaic performance. J. Phys. Chem. Lett. 5, 1035–1039 (2014)10.1021/jz500279b ↗
38. Q. Lin, A. Armin, R.C.R. Nagiri, P.L. Burn, P. Meredith, Electro-optics of perovskite solar cells. Nat. Photonics. 9, 106–112 (2015)10.1038/nphoton.2014.284 ↗
39. P. Löper, M. Stuckelberger, B. Niesen, J. Werner, M. Filipič, S.J. Moon, J.H. Yum, M. Topič, De S. Wolf, C. Ballif, Complex refractive index spectra of CH₃NH₃PbI₃ perovskite thin films determined by spectroscopic ellipsometry and spectrophotometry. J. Phys. Chem. Lett. 6, 66–71 (2015)10.1021/jz502471h ↗
40. M. Leng, Z. Chen, Y. Yang, Z. Li, K. Zeng, K. Li, G. Niu, Y. He, Q. Zhou, J. Tang, Lead-free, blue emitting bismuth halide perovskite quantum dots. Angew. Chem. Int. Ed. 55, 15012–15016 (2016)10.1002/anie.201608160 ↗
41. B. Yang, J. Chen, F. Hong, X. Mao, K. Zheng, S. Yang, Y. Li, T. Pullerits, W. Deng, K. Han, Lead-free, air-stable all-inorganic cesium bismuth halide perovskite nanocrystals. Angew. Chem. Int. Ed. 56, 12471–12475 (2017)10.1002/anie.201704739 ↗
42. J. Luo, S. Li, H. Wu, Y. Zhou, Y. Li, J. Liu, J. Li, K. Li, F. Yi, G. Niu, J. Tang, Cs₂AgInCl₆ double perovskite single crystals: parity forbidden transitions and their application for sensitive and fast UV photodetectors. ACS Photonics. 5, 398–405 (2018)10.1021/acsphotonics.7b00837 ↗
43. L. Zhang, C. Yang, X. Lü, F. Wu, X. Yang, L. Zhang, D. Long, B. Zhang, G. Yang, Y. Zhong, Studies on thermoelectric properties of n-type bismuth telluride thin films prepared by magnetron co-sputtering. Mater. Res. Express. 5, 035514 (2018)10.1088/2053-1591/aab5e8 ↗
44. G.J. Snyder, E.S. Toberer, Complex thermoelectric materials. Nat. Mater. 7, 105–114 (2008)10.1038/nmat2090 ↗
45. J. He, T.M. Tritt, Advances in thermoelectric materials research: Looking back and moving forward. Science. 357, eaak9997 (2017)10.1126/science.aak9997 ↗
46. L.E. Bell, Cooling, heating, generating power, and recovering waste heat with thermoelectric systems. Science. 321, 1457–1461 (2008)10.1126/science.1158899 ↗
47. K. Biswas, J. He, I.D. Blum, C.I. Wu, T.P. Hogan, D.N. Seidman, V.P. Dravid, M.G. Kanatzidis, High-performance bulk thermoelectrics with all-scale hierarchical architectures. Nature. 489, 414–418 (2012)10.1038/nature11439 ↗
48. Y. Pei, X. Shi, A. LaLonde, H. Wang, L. Chen, G.J. Snyder, Convergence of electronic bands for high performance bulk thermoelectrics. Nature. 473, 66–69 (2011)10.1038/nature09996 ↗
49. L.D. Zhao, S.H. Lo, Y. Zhang, H. Sun, G. Tan, C. Uher, C. Wolverton, V.P. Dravid, M.G. Kanatzidis, Ultralow thermal conductivity and high thermoelectric figure of merit in SnSe crystals. Nature. 508, 373–377 (2014)10.1038/nature13184 ↗
50. B. Poudel, Q. Hao, Y. Ma, Y. Lan, A. Minnich, B. Yu, X. Yan, D. Wang, A. Muto, D. Vashaee, X. Chen, J. Liu, M.S. Dresselhaus, G. Chen, Z. Ren, High-thermoelectric performance of nanostructured bismuth antimony telluride bulk alloys. Science. 320, 634–638 (2008)10.1126/science.1156446 ↗
51. C.B. Vining, An inconvenient truth about thermoelectrics. Nat. Mater. 8, 83–85 (2009)10.1038/nmat2361 ↗
52. S. Curtarolo, G.L. Hart, M.B. Nardelli, N. Mingo, S. Sanvito, O. Levy, The high-throughput highway to computational materials design. Nat. Mater. 12, 191–201 (2013)10.1038/nmat3568 ↗
53. A. Jain, S.P. Ong, G. Hautier, W. Chen, W.D. Richards, S. Dacek, S. Cholia, D. Gunter, D. Skinner, G. Ceder, K.A. Persson, Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Mater. 1, 011002 (2013)10.1063/1.4812323 ↗
54. G. Pizzi, A. Cepellotti, R. Sabatini, N. Marzari, B. Kozinsky, AiiDA: automated interactive infrastructure and database for computational science. Comput. Mater. Sci. 111, 218–230 (2016)10.1016/j.commatsci.2015.09.013 ↗
55. P. Hohenberg, W. Kohn, Inhomogeneous electron gas. Phys. Rev. 136, B864–B871 (1964)10.1103/PhysRev.136.B864 ↗
56. W. Kohn, L.J. Sham, Self-consistent equations including exchange and correlation effects. Phys. Rev. 140, A1133–A1138 (1965)10.1103/PhysRev.140.A1133 ↗
57. A.D. Becke, Perspective, Fifty years of density-functional theory in chemical physics. J. Chem. Phys. 140, 18A301 (2014)10.1063/1.4869598 ↗
58. M.A. Ghebouli, K. Bouferrache, B. Ghebouli, M. Fatmi, S. Alomairy, M. Yaylacı, A. Smerat, M.J.A. Abualreish, First-principles calculations to investigate structural, electronic, optical, thermoelectric and NMR properties of K₂PtCl₆ for optoelectronic and energy conversion applications. Mater. Design. 265, 115932 (2026)10.1016/j.matdes.2026.115932 ↗
59. M.A. Ghebouli, K. Bouferrache, F.K. Alanazi, B. Ghebouli, M. Fatmi, Computational insights into the stability, mechanical, optoelectronic, and thermoelectric characteristics investigation on lead-based double perovskites of (Cs₂, K₂, Rb₂)PbCl₆: promising candidates for optoelectronic applications. Adv. Theory Simulations. 8, 2400938 (2025)10.1002/adts.202400938 ↗
60. M.A. Ghebouli, K. Bouferrache, F.K. Alanazi, B. Ghebouli, M. Fatmi, Stability, mechanical, optoelectronic and thermoelectric behaviors of inorganic metal halide double perovskites (Cs₂, K₂, Rb₂)SnCl₆: promising green energy alternatives. Solid State Commun. 397, 115831 (2025)10.1016/j.ssc.2025.115831 ↗
61. K. Bouferrache, M.A. Ghebouli, B. Ghebouli, M. Fatmi, S. Ahmed, I. Organic–inorganic hexahalometalate-crystal semiconductor K₂(Sn, Se, Te)Br₆ hybrid double perovskites for solar energy applications. RSC Adv. 15, 11923–11933 (2025)10.1039/D5RA00862J ↗
62. K. Bouferrache, M.A. Ghebouli, Y. Slimani, B. Ghebouli, M. Fatmi, T. Chihi, A. Djemli, A. Omri, M.D. Albaqami, S. Mohammad, M. Habila, Thermal, optoelectronic and thermoelectric properties of inorganic double perovskites semiconductors Cs₂(Sn, Pt, Te)I₆ for application as intermediate-band solar cells. Solid State Commun. 389, 115522 (2024)10.1016/j.ssc.2024.115522 ↗
63. K. Bouferrache, M.A. Ghebouli, B. Ghebouli, M. Fatmi, H. Bouandas, T. Chihi, N.H. Alotaibi, S. Mohammad, M. Habila, M. Sillanpää, Study of structural, elastic, electronic, optical, magnetic and thermoelectric characteristics of hexafluoromanganets A₂MnF₆ (A = Cs, Rb, K) cubic double perovskites. Mater. Sci. Eng., B 308, 117550 (2024)10.1016/j.mseb.2024.117550 ↗
64. W. Travis, E.N. Glover, H. Bronstein, D.O. Scanlon, R.G. Palgrave, On the application of the tolerance factor to inorganic and hybrid halide perovskites: a revised system. Chem. Sci. 7, 4548–4556 (2016)10.1039/C5SC04845A ↗
65. G. Kieslich, S. Sun, A.K. Cheetham, Solid-state principles applied to organic–inorganic perovskites: new tricks for an old dog. Chem. Sci. 5, 4712–4715 (2014)10.1039/C4SC02211D ↗
66. C.J. Bartel, C. Sutton, B.R. Goldsmith, R. Ouyang, C.B. Musgrave, L.M. Ghiringhelli, M. Scheffler, New tolerance factor to predict the stability of perovskite oxides and halides. Sci. Adv. 5, eaav0693 (2019)10.1126/sciadv.aav0693 ↗
67. M.Y. Sofi, A. Ramzan, M.S. Khan, A. Kumar, M.R. Rather, S.A. Sofi, S.A. Khandy, M.A. Khan, Pioneering computational insights into the structural, magnetic, and thermoelectric properties of A₃XN (A = Co, Fe; X = Cu, Zn) anti-perovskites for advanced material applications. Mater. Sci. Semiconduct. Process. 185, 108925 (2025)10.1016/j.mssp.2024.108925 ↗
68. M.Y. Sofi, M.S. Khan, M.A. Khan, Eco-friendly lead-free halide double perovskites A₂CuMCl₆ (A = K, Rb; M = Sb, Bi): stability, thermoelectric, and optoelectronic advancements through theoretical insights. J. Mater. Chem. C 12, 16045–16058 (2024)10.1039/D4TC00891J ↗
69. M.Y. Sofi, M.S. Khan, M.A. Khan, Harnessing the half-metallicity and thermoelectric insights in Cs₂AgMBr₆ (M = V, Mn, Ni) double halide perovskites: a DFT study. Mater. Sci. Semiconduct. Process. 186, 109023 (2025)10.1016/j.mssp.2024.109023 ↗
70. M.Y. Sofi, M.S. Khan, M.A. Khan, Semiconducting ferromagnetism and thermoelectric performance of Rb₂GeMI₆ (M = V, Ni, Mn): a computational perspective. Mater. Adv. 6, 2071–2089 (2025)10.1039/D4MA01091D ↗
71. M.Y. Sofi, M.S. Khan, M.A. Khan, Control of spin on ferromagnetism and thermoelectric properties of K₂GeMnX₆ (X = Cl, Br, I) halide perovskites: emerging candidates for semiconductor spintronics and thermoelectric applications. Mater. Adv. 5, 4913–4931 (2024)10.1039/D3MA01160G ↗
72. M.Y. Sofi, M.S. Khan, M.A. Khan, Spin exchange, electronic correlation, and thermoelectric transport in Rb₂GeMBr₆ (M = V, Mn, Ni) halide double perovskites from first principles calculations. J. Mater. Chem. C 14, 444–467 (2026)10.1039/D5TC01842K ↗
73. M.Y. Sofi, M.S. Khan, J. Ali, M.A. Khan, Unlocking the role of 3d electrons on ferromagnetism and spin-dependent transport properties in K₂GeNiX₆ (X = Br, I) for spintronics and thermoelectric applications. J. Phys. Chem. Solids. 192, 112022 (2024)10.1016/j.jpcs.2024.112022 ↗
74. P. Blaha, K. Schwarz, G.K. Madsen, D. Kvasnicka, J. Luitz, WIEN2k: An augmented plane wave + local orbitals program for calculating crystal properties. Technische Universität Wien. (2001)
75. J.P. Perdew, K. Burke, M. Ernzerhof, Generalized gradient approximation made simple. Phys. Rev. Lett. 77, 3865–3868 (1996)10.1103/PhysRevLett.77.3865 ↗
76. H.J. Monkhorst, J.D. Pack, Special points for Brillouin-zone integrations. Phys. Rev. B 13, 5188–5192 (1976)10.1103/PhysRevB.13.5188 ↗
77. G.K. Madsen, J. Carrete, M.J. Verstraete, BoltzTraP2, a program for interpolating band structures and calculating semi-classical transport coefficients. Comput. Phys. Commun. 231, 140–145 (2018)10.1016/j.cpc.2018.05.010 ↗
78. B. Ghebouli, M.A. Ghebouli, T. Chihi, M. Fatmi, S. Boucetta, M. Reffas, First-principles study of structural, elastic, electronic and optical properties of SrMO₃ (M = Ti and Sn). Solid State Commun. 149, 2244–2249 (2009)10.1016/j.ssc.2009.09.001 ↗
79. M. Fatmi, B. Ghebouli, M.A. Ghebouli, Z.K. Hieba, First-principles study of structural, elastic, electronic, lattice dynamic and optical properties of XN (X=Ga, Al and B) compounds under pressure. Phys. Scr. 83, 065702 (2011)10.1088/0031-8949/83/06/065702 ↗