Quantum-chemical simulations of free and bound hole polarons in corundum crystal

Yu F. Zhukovskii; E. A. Kotomin; R. M. Nieminen; A. Stashans

doi:10.1016/s0927-0256(96)00090-0

Quantum-chemical simulations of free and bound hole polarons in corundum crystal

Yu F. Zhukovskii^*
, E. A. Kotomin
, R. M. Nieminen
, A. Stashans

^*Šī darba korespondējošais autors

Pašorganizēto sistēmu kinētikas laboratorija, Cietvielu fizikas institūts

University of Latvia
Aalto University
Uppsala University

Zinātniskās darbības rezultāts: Devums žurnālam › Zinātniskais raksts (žurnālā) › koleģiāli recenzēts

11 Atsauces (Scopus)

Kopsavilkums

The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.

Oriģinālvaloda	Angļu
Lapas (no-līdz)	285-294
Lapu skaits	10
Žurnāls	Computational Materials Science
Sējums	7
Izdevuma numurs	3
DOIs	https://doi.org/10.1016/s0927-0256(96)00090-0
Publikācijas statuss	Publicēts - janv. 1997

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title = "Quantum-chemical simulations of free and bound hole polarons in corundum crystal",

abstract = "The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.",

author = "Zhukovskii, \{Yu F.\} and Kotomin, \{E. A.\} and Nieminen, \{R. M.\} and A. Stashans",

year = "1997",

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doi = "10.1016/s0927-0256(96)00090-0",

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journal = "Computational Materials Science",

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T1 - Quantum-chemical simulations of free and bound hole polarons in corundum crystal

AU - Zhukovskii, Yu F.

AU - Kotomin, E. A.

AU - Nieminen, R. M.

AU - Stashans, A.

PY - 1997/1

Y1 - 1997/1

N2 - The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.

AB - The semi-empirical method of the so-called intermediate neglect of differential overlap (INDO) has been applied to the calculations of the hole small-radius polarons in corundum crystals. Results for optimized atomic and electronic structure using two different approaches (the molecular cluster and periodic, supercell model) are critically compared. It is shown that the main results are similar in both cases.

UR - https://www.scopus.com/pages/publications/0030836943

U2 - 10.1016/s0927-0256(96)00090-0

DO - 10.1016/s0927-0256(96)00090-0

M3 - Article

AN - SCOPUS:0030836943

SN - 0927-0256

VL - 7

SP - 285

EP - 294

JO - Computational Materials Science

JF - Computational Materials Science

IS - 3

ER -

Quantum-chemical simulations of free and bound hole polarons in corundum crystal

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