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First-principles calculation on oxygen ion migration in alkaline-earth doped La2GeO5
Linh T.P.T.a, Sakaue M.a, Aspera S.M.a, Alaydrus M.a, Wungu T.D.K.a,b, Linh N.H.a, Kasai H.a, Mohri T.c, Ishihara T.d
a Department of Applied Physics, Osaka University, Suita, Osaka, 565-0871, Japan
b National Research Center for Nanotechnology, Institute of Technology Bandung, Bandung, 40123, Indonesia
c Corporate RD Headquarters, KONICA MINOLTA, INC., Optical Functional Devices R and D Division, Technology R and D Center 3, Takatsuki, Osaka, 569-8503, Japan
d International Institute for Carbon-Neutral Energy Research, Kyushu University, Nishi-Ku, Fukuoka, 819-0395, Japan
[vc_row][vc_column][vc_row_inner][vc_column_inner][vc_separator css=”.vc_custom_1624529070653{padding-top: 30px !important;padding-bottom: 30px !important;}”][/vc_column_inner][/vc_row_inner][vc_row_inner layout=”boxed”][vc_column_inner width=”3/4″ css=”.vc_custom_1624695412187{border-right-width: 1px !important;border-right-color: #dddddd !important;border-right-style: solid !important;border-radius: 1px !important;}”][vc_empty_space][megatron_heading title=”Abstract” size=”size-sm” text_align=”text-left”][vc_column_text]© 2014 IOP Publishing Ltd.By using first-principles calculations based on the density functional theory, we investigated the doping effects of alkaline-earth metals (Ba, Sr and Ca) in monoclinic lanthanum germanate La2GeO5 on its oxygen ion conduction. Although the lattice parameters of the doped systems changed due to the ionic radii mismatch, the crystal structures remained monoclinic. The contribution of each atomic orbital to electronic densities of states was evaluated from the partial densities of states and partial charge densities. It was confirmed that the materials behaved as ionic crystals comprising of cations of La and dopants and anions of oxygen and covalently formed GeO4. The doping effect on the activation barrier for oxygen hopping to the most stable oxygen vacancy site was investigated by the climbing-image nudged elastic band method. By tracing the charge density change during the hopping, it was confirmed that the oxygen motion is governed by covalent interactions. The obtained activation barriers showed excellent quantitative agreements with an experiment for the Ca- And Sr-doped systems in low temperatures as well as the qualitative trend, including the Ba-doped system.[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Author keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Activation barriers,Covalent interactions,First-principles calculation,Ionic radius,Lanthanum germanate,Nudged elastic band methods,Oxygen ion migrations,Quantitative agreement[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Indexed keywords” size=”size-sm” text_align=”text-left”][vc_column_text]Activation barrier,Alkaline-earth metals,Electronic properties,First-principles calculation,Ionic radii,Monoclinic lanthanum germanate,Oxygen vacancy[/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”Funding details” size=”size-sm” text_align=”text-left”][vc_column_text][{‘$’: ‘This work was supported in part by the JST (Japan Science and Technology Agency) through the ALCA (Advanced Low Carbon Technology Research and Development) Program ‘Development of Novel Metal–Air Secondary Battery Based on Fast Oxide Ion Conductor Nano Thickness Film’ and Strategic Japanese–Croatian Cooperative Program on Materials Science ‘Theoretical modeling and simulations of the structural, electronic and dynamical properties of surfaces and nanostructures in materials science research’. It was also supported in part by the MEXT (Ministry of Education, Culture, Sports, Science and Technology) through the G-COE (Special Coordination Funds for the Global Center of Excellence) program ‘Atomically Controlled Fabrication Technology’, Grant-in-Aid for Scientific Research on Innovative Areas Program (2203-22104008) and Scientific Research (A) (24246013) and (C) (22510107) programs. It was also supported in part by the Osaka University Joining and Welding Research Institute Cooperative Research Program. Some of the calculations presented here were performed using the computer facilities at the following institutes: the super computer centers of Institute of Solid State Physics (ISSP) of the University of Tokyo and Yukawa Institute for Theoretical Physics (YITP) of Kyoto University, High Energy Accelerator Research Organization (KEK) under support of its Large Scale Simulation Program (no. 12/13-10), Cyber-media center (CMC) of Osaka University and the National Institute for Fusion Science (NIFS). TPTL is grateful to the Ministry of Education and Training of Vietnam for the scholarship grant, and acknowledges the Faculty of Basic Science, Hue University of Agriculture and Forestry for giving her the opportunity to pursue her studies at Osaka University.’}, {‘$’: “This work was supported in part by the JST (Japan Science and Technology Agency) through the ALCA (Advanced Low Carbon Technology Research and Development) Program ‘Development of Novel Metal-Air Secondary Battery Based on Fast Oxide Ion Conductor Nano Thickness Film’ and Strategic Japanese-Croatian Cooperative Program on Materials Science ‘Theoretical modeling and simulations of the structural, electronic and dynamical properties of surfaces and nanostructures in materials science research’. It was also supported in part by the MEXT (Ministry of Education, Culture, Sports, Science and Technology) through the G-COE (Special Coordination Funds for the Global Center of Excellence) program ‘Atomically Controlled Fabrication Technology’, Grant-in-Aid for Scientific Research on Innovative Areas Program (2203-22104008) and Scientific Research (A) (24246013) and (C) (22510107) programs. It was also supported in part by the Osaka University Joining and Welding Research Institute Cooperative Research Program. Some of the calculations presented here were performed using the computer facilities at the following institutes: The super computer centers of Institute of Solid State Physics (ISSP) of the University of Tokyo and Yukawa Institute for Theoretical Physics (YITP) of Kyoto University, High Energy Accelerator Research Organization (KEK) under support of its Large Scale Simulation Program (no. 12/13-10), Cybermedia center (CMC) of Osaka University and the National Institute for Fusion Science (NIFS). TPTL is grateful to the Ministry of Education and Training of Vietnam for the scholarship grant, and acknowledges the Faculty of Basic Science, Hue University of Agriculture and Forestry for giving her the opportunity to pursue her studies at Osaka University.”}][/vc_column_text][vc_empty_space][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][vc_empty_space][megatron_heading title=”DOI” size=”size-sm” text_align=”text-left”][vc_column_text]https://doi.org/10.1088/0953-8984/26/25/255503[/vc_column_text][/vc_column_inner][vc_column_inner width=”1/4″][vc_column_text]Widget Plumx[/vc_column_text][/vc_column_inner][/vc_row_inner][/vc_column][/vc_row][vc_row][vc_column][vc_separator css=”.vc_custom_1624528584150{padding-top: 25px !important;padding-bottom: 25px !important;}”][/vc_column][/vc_row]