Computer modeling of luminescence in ABO3 perovskites

R. I. Eglitis; E. A. Kotomin; G. Borstel

doi:10.1557/proc-667-g1.8

Computer modeling of luminescence in ABO₃ perovskites

R. I. Eglitis^*
, E. A. Kotomin
, G. Borstel

^*Šī darba korespondējošais autors

Osnabrück University

Zinātniskās darbības rezultāts: Devums žurnālam › Konferences zinātniskais raksts › koleģiāli recenzēts

4 Atsauces (Scopus)

Kopsavilkums

We suggest theoretical interpretation to a long-debated discussion on a nature of the intrinsic "green" luminescence observed in many ABO₃ perovskites. For this purpose we performed quantum chemical calculations using the Intermediate Neglect of the Differential Overlap combined with the Large Unit Cell periodic model. Triplet exciton which is very likely responsible for the "green" luminescence is shown to be in a good approximation a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron).

Oriģinālvaloda	Angļu
Lapas (no-līdz)	G181-G186
Žurnāls	Materials Research Society Symposium - Proceedings
Sējums	667
DOIs	https://doi.org/10.1557/proc-667-g1.8
Publikācijas statuss	Publicēts - 2001
Ārēji publicēts	Jā
Pasākums	Luminescent and Lumiescent Materials - San Francisco, CA, Amerikas Savienotās Valstis Ilgums: 17 apr. 2001 → 19 apr. 2001

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AU - Kotomin, E. A.

AU - Borstel, G.

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N2 - We suggest theoretical interpretation to a long-debated discussion on a nature of the intrinsic "green" luminescence observed in many ABO3 perovskites. For this purpose we performed quantum chemical calculations using the Intermediate Neglect of the Differential Overlap combined with the Large Unit Cell periodic model. Triplet exciton which is very likely responsible for the "green" luminescence is shown to be in a good approximation a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron).

AB - We suggest theoretical interpretation to a long-debated discussion on a nature of the intrinsic "green" luminescence observed in many ABO3 perovskites. For this purpose we performed quantum chemical calculations using the Intermediate Neglect of the Differential Overlap combined with the Large Unit Cell periodic model. Triplet exciton which is very likely responsible for the "green" luminescence is shown to be in a good approximation a pair of nearest Jahn-Teller electron and hole polarons (a bipolaron).

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M3 - Conference article

AN - SCOPUS:0035744615

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SP - G181-G186

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