Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study
In recent experiments, a significant band gap widening was observed when Sb was substituted for Bi in the double-perovskite Ba _2 PrBiO _6 . In this work, we study a series of double-perovskites, Ba _2 Bi ^III Bi ^V O _6 , Ba _2 PrBiO _6 , and Ba _2 PrSbO _6 using the first-principles density functi...
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| Format: | Article |
| Language: | English |
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IOP Publishing
2020-01-01
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| Series: | Materials Research Express |
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| Online Access: | https://doi.org/10.1088/2053-1591/ab97e5 |
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| author | Kazume Nishidate Achy Adiko Michiaki Matsukawa Haruka Taniguchi Arisa Sato Akiyuki Matsushita Satoru Tanibayashi Masayuki Hasegawa |
| author_facet | Kazume Nishidate Achy Adiko Michiaki Matsukawa Haruka Taniguchi Arisa Sato Akiyuki Matsushita Satoru Tanibayashi Masayuki Hasegawa |
| author_sort | Kazume Nishidate |
| collection | DOAJ |
| description | In recent experiments, a significant band gap widening was observed when Sb was substituted for Bi in the double-perovskite Ba _2 PrBiO _6 . In this work, we study a series of double-perovskites, Ba _2 Bi ^III Bi ^V O _6 , Ba _2 PrBiO _6 , and Ba _2 PrSbO _6 using the first-principles density functional theory with the Heyd-Scuseria-Ernzerhof hybrid functional to investigate the substitution effect on the structural and electronic properties. We find that the two topmost valence bands are disappeared on the substitution of Pr ^III for Bi ^III , and the two bottommost conduction bands are disappeared on the substitution of Sb ^V for Bi ^V , causing the significant band gap widening. Further, our calculation suggests that the Ba _2 PrPr _Bi O _6 is a possible candidate as a source of the Pr ^IV signal observed in the experiment. We find that the B -site disordering atomic configuration, Ba _2 B ″ ^V B ′ ^III O _6 , are restored to those of the original structures. On the other hand, our results also suggest the importance of the partial B -site disorder to explain the experimentally observed band gaps. |
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| id | doaj.art-3242b29afe464207b84dc9eb0f8e2b34 |
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| issn | 2053-1591 |
| language | English |
| last_indexed | 2024-03-12T15:36:06Z |
| publishDate | 2020-01-01 |
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| series | Materials Research Express |
| spelling | doaj.art-3242b29afe464207b84dc9eb0f8e2b342023-08-09T16:13:18ZengIOP PublishingMaterials Research Express2053-15912020-01-017606550510.1088/2053-1591/ab97e5Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles studyKazume Nishidate0https://orcid.org/0000-0002-3003-4020Achy Adiko1Michiaki Matsukawa2Haruka Taniguchi3https://orcid.org/0000-0002-9739-4047Arisa Sato4Akiyuki Matsushita5Satoru Tanibayashi6Masayuki Hasegawa7Faculty of Science and Engineering, Iwate University , Morioka 020-8551, JapanFaculty of Science and Engineering, Iwate University , Morioka 020-8551, JapanFaculty of Science and Engineering, Iwate University , Morioka 020-8551, JapanFaculty of Science and Engineering, Iwate University , Morioka 020-8551, JapanFaculty of Science and Engineering, Iwate University , Morioka 020-8551, JapanNational Institute for Materials Science , Ibaraki 305-0047, JapanDepartment of Engineering for Future Innovation, National Institute of Technology , Ichinoseki College, Ichinoseki 021-8511, JapanProfessor Emeritus, Iwate University , Morioka 020-8550, JapanIn recent experiments, a significant band gap widening was observed when Sb was substituted for Bi in the double-perovskite Ba _2 PrBiO _6 . In this work, we study a series of double-perovskites, Ba _2 Bi ^III Bi ^V O _6 , Ba _2 PrBiO _6 , and Ba _2 PrSbO _6 using the first-principles density functional theory with the Heyd-Scuseria-Ernzerhof hybrid functional to investigate the substitution effect on the structural and electronic properties. We find that the two topmost valence bands are disappeared on the substitution of Pr ^III for Bi ^III , and the two bottommost conduction bands are disappeared on the substitution of Sb ^V for Bi ^V , causing the significant band gap widening. Further, our calculation suggests that the Ba _2 PrPr _Bi O _6 is a possible candidate as a source of the Pr ^IV signal observed in the experiment. We find that the B -site disordering atomic configuration, Ba _2 B ″ ^V B ′ ^III O _6 , are restored to those of the original structures. On the other hand, our results also suggest the importance of the partial B -site disorder to explain the experimentally observed band gaps.https://doi.org/10.1088/2053-1591/ab97e5double-perovskiteband structurehybrid functional |
| spellingShingle | Kazume Nishidate Achy Adiko Michiaki Matsukawa Haruka Taniguchi Arisa Sato Akiyuki Matsushita Satoru Tanibayashi Masayuki Hasegawa Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study Materials Research Express double-perovskite band structure hybrid functional |
| title | Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study |
| title_full | Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study |
| title_fullStr | Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study |
| title_full_unstemmed | Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study |
| title_short | Electronic properties and crystal structures of double-perovskites, Ba2BiIIIBiVO6,Ba2PrBiO6, and Ba2PrSbO6: First-principles study |
| title_sort | electronic properties and crystal structures of double perovskites ba2biiiibivo6 ba2prbio6 and ba2prsbo6 first principles study |
| topic | double-perovskite band structure hybrid functional |
| url | https://doi.org/10.1088/2053-1591/ab97e5 |
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