Development of Density-Functional Tight-Binding Parameters for the Molecular Dynamics Simulation of Zirconia, Yttria, and Yttria-Stabilized Zirconia

• Aulia Sukma Hutama,
• Lala Adetia Marlina,
• Chien-Pin Chou,
• Stephan Irle,
• Thomas S. Hofer

Affiliations

Aulia Sukma Hutama

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, Indonesia

Lala Adetia Marlina

Department of Chemistry, Faculty of Mathematics and Natural Sciences, Universitas Gadjah Mada, Yogyakarta, Indonesia

Chien-Pin Chou

Department of Applied Chemistry, National Chiao Tung University, Hsinchu, Taiwan

Stephan Irle

Computational Sciences and Engineering Division & Chemical Sciences Division, Oak Ridge National Laboratory, Oak Ridge, Tennessee, United States

Thomas S. Hofer

Theoretical Chemistry Division, Institute of General, Inorganic and Theoretical Chemistry, Center for Chemistry and Biomedicine, University of Innsbruck, Innsbruck, Austria