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Atomic simulations of Aurivillius oxides: Bi3TiNbO9, Bi4Ti3O12, BaBi4Ti4O 15 and Ba2Bi4Ti5O18 doped with Pb, Al, Ga, In, Ta
Rosyidah A.a, Onggo D.a, Khairurrijala, Ismunandara
a Inorganic and Physical Chemistry Research Division, Faculty of Mathematics and Natural Sciences, Institut Teknologi Bandung, Indonesia
[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]The Aurivillius oxides were originally of interest for their ferroelectric properties and have recently been explored in the field of oxide ion conductivity. Atomistic simulation methods have been carried out for Bi 3TiNbO9, Bi4Ti3O12, BaBi4Ti4O15 and Ba2Bi 4Ti5O18 doped with Pb, Al, Ga, In, Ta to determine defect energy in the materials by employing efficient energy minimization procedures. The calculations rest upon the specification of an interatomic potential model, which expresses the total energy of the system as a function of the nuclear coordinates. The Born model framework, which partitions the total energy into long-range Coulombic interactions and a short-range term to model the repulsions and van der Waals forces between electron charge clouds, is employed. This is embodied in the GULP simulation code. Dopant solution energy versus ion size trends are found for both isovalent and aliovalent dopant incorporation at Bi and Ta sites. Trivalent dopants (Al, Ga, In) and Pb are more favorable on the Bi site, whereas Ta dopants preferentially occupy the Ti site.[/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]Atomic simulation,Aurivillius phase,Ba2Bi4Ti5O18,BaBi4Ti4O 15,Bi 4Ti3O12,Bi3TiNbO9,Doping Pb, Al, Ga, In, Ta[/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/10.1002/jccs.200800018[/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]