First principles study on the electronic structure and properties of Sr- and Mg-Doped LaGaO3

Triati Dewi Kencana Wungu, Mamoru Sakaue, Susan Meñez Aspera, Tran Linh Phan Thuy, Musa Alaydrus, Hideaki Kasai, Tatsumi Ishihara

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Abstract

The structure and electronic properties of Sr- and Mg- doped LaGaO 3 was studied by employing first-principles calculations based on density functional theory (DFT) to elucidate the effect of doping and oxygen vacancy formation. The density of states analysis shows the system to be an insulator and becomes a wide gap semiconductor after the oxygen vacancy formation accompanied by emergence of a new state above the Fermi energy due to electron donation from the dopant.

Original languageEnglish
Pages (from-to)2715-2722
Number of pages8
JournalECS Transactions
Volume57
Issue number1
DOIs
Publication statusPublished - 2013

All Science Journal Classification (ASJC) codes

  • Engineering(all)

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    Wungu, T. D. K., Sakaue, M., Aspera, S. M., Thuy, T. L. P., Alaydrus, M., Kasai, H., & Ishihara, T. (2013). First principles study on the electronic structure and properties of Sr- and Mg-Doped LaGaO3. ECS Transactions, 57(1), 2715-2722. https://doi.org/10.1149/05701.2715ecst