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Electronic and oxygen migration properties of monoclinic La 2GeO5-δ
Linh T.P.T.a, Sakaue M.a, Alaydrus M.a, Wungu T.D.K.a,b, Aspera S.M.a, Kasai H.a, Mohri T.c, Ishihara T.d
a Department of Applied Physics, Osaka University, Japan
b National Research Center for Nanotechnology, Institute of Technology Bandung, Indonesia
c Product Technology Development Center, Konica Minolta Technology Center, Inc., Japan
d International Institute for Carbon-Neutral Energy Research, Kyushu University, 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]We investigated the electronic and oxygen migration properties of monoclinic lanthanum germanate La2GeO5-δ by first-principles calculation based on the density functional theory. Based on analysis of the electronic density of states, it was confirmed that an oxygen-deficient crystal with a composition of La2GeO4:75 retains the insulating property with a band gap of 3.519 eV as well as the perfect crystal with a gap of 4.044 eV. The contribution of each atomic orbital to electronic densities of states was evaluated from the partial densities of states and partial charge distribution of a defect-originated state. By using climbing image nudged elastic band method, we obtained the activation barrier for oxygen hopping between nearest-neighbor sites and this value was comparable with experimental one. © 2013 The Physical Society of Japan.[/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][/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,Fast ion conductor,First-principles calculation,Insulator,Lanthanum germanate,Oxygen-deficient crystal[/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][/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/10.7566/JPSJ.82.084702[/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]