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

^*Corresponding author for this work

Laboratory of Kinetics in Self-Organizing Systems, Institute of Solid State Physics

University of Latvia
Aalto University
Uppsala University

Research output: Contribution to journal › Article › peer-review

11 Citations (Scopus)

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.

Original language	English
Pages (from-to)	285-294
Number of pages	10
Journal	Computational Materials Science
Volume	7
Issue number	3
DOIs	https://doi.org/10.1016/s0927-0256(96)00090-0
Publication status	Published - Jan 1997

Access to Document

10.1016/s0927-0256(96)00090-0

Cite this

@article{779ae7f586a44e179f348b603e77547f,

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",

month = jan,

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

language = "English",

volume = "7",

pages = "285--294",

journal = "Computational Materials Science",

issn = "0927-0256",

publisher = "Elsevier B.V.",

number = "3",

}

TY - JOUR

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

Abstract

Access to Document

Other files and links

Fingerprint

Cite this