First principles investigation of Y2O3-doped HfO2
نویسندگان
چکیده
منابع مشابه
First-Principles Investigation of Ag-Doped Gold Nanoclusters
Gold nanoclusters have the tunable optical absorption property, and are promising for cancer cell imaging, photothermal therapy and radiotherapy. First-principle is a very powerful tool for design of novel materials. In the present work, structural properties, band gap engineering and tunable optical properties of Ag-doped gold clusters have been calculated using density functional theory. The ...
متن کاملFirst-principles study on doping and phase stability of HfO2
Choong-Ki Lee,1 Eunae Cho,1 Hyo-Sug Lee,2 Cheol Seong Hwang,3 and Seungwu Han1,* 1Department of Physics, Ewha Womans University, Seoul 120-750, Korea 2Samsung Advanced Institute of Technology, Suwon 400-600, Korea 3Department of Materials Science and Engineering and Inter-University Semiconductor Research Center, Seoul National University, Seoul 151-742, Korea Received 11 March 2008; published ...
متن کاملFirst-principles investigation of structural and electronic properties of solid cubane and its doped derivatives
The electronic and structural properties of molecular and solid cubane have been studied by first-principles, self-consistent field total energy calculations. Calculated molecular properties such as equilibrium geometry and electronic and vibrational spectra are found to be in good agreement with experimental data. Structural parameters and the energetics of both the low-temperature, orientatio...
متن کاملFirst-Principles Investigation of Adsorption and Diffusion of Ions on Pristine, Defective and B-doped Graphene
We performed first-principles calculations to reveal the possibility of applying pristine, defective, and B-doped graphene in feasible negative electrode materials of ion batteries. It is found that the barriers for ions are too high to diffuse through the original graphene, however the reduced barriers are obtained by introducing defects (single vacancy, double vacancy, Stone-Wales defect) in ...
متن کاملA First-Principles Study of the Interaction of Aspirin with Nitrogen-Doped TiO2 Anatase Nanoparticles
Objective(s): First-principles calculations have been carried out to investigate the interaction of aspirin molecule with nitrogen-doped TiO2 anatase nanoparticles using the density functional theory method in order to fully exploit the biosensing capabilities of TiO2 particles. Methods: For this purpose, we have mainly studied the a...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Applied Physics
سال: 2019
ISSN: 0021-8979,1089-7550
DOI: 10.1063/1.5110669