RAS PhysicsКристаллография Crystallography Reports

  • ISSN (Print) 0023-4761
  • ISSN (Online) 3034-5510

Atomistic simulation of paratellurite α-teo2 crystal: i. Defects and ionic transport

PII
10.31857/S0023476124060116-1
DOI
10.31857/S0023476124060116
Publication type
Article
Status
Published
Authors
Volume/ Edition
Volume 69 / Issue number 6
Pages
1009-1017
Abstract
The structure and defects of α-TeO2 paratellurite crystals have been studied using computer modeling. It has been shown that in α-TeO2 the preferred point defects are oxygen vacancies and interstitial oxygen ions. Oxygen vacancies can be either isolated or form complex clusters. It is energetically most favorable for interstitial oxygen ions to be located in channels that penetrate the paratellurite structure along the c-axis. The origin of possible oxygen–ion transport in α-TeO2 is discussed.
Keywords
Date of publication
15.09.2025
Year of publication
2025
Number of purchasers
0
Views
6

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