Local structure modeling for BaTiO

Yoneda, Yasuhiro ; Nakata, Kengo*; Ohara, Koji*

We analyze real-space fit and inverse Monte Carlo method (RMC) using the same material data and compare the results obtained to characterize each analysis method. We will report the result of barium titanate (BaTiO). BaTiO is one of the substances whose real space fit is very difficult because Ba with high ionicity and Ti with high covalent bond are mixed. We discussed how to extract comparable data from the structural parameters obtained by each analysis method.

Language	:	Japanese
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Meeting title	:	MRM Forum 2020 (MRM 2020)
Held date	:	2020/12
Location (city)	:	online
Location (country)	:	Japan
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Keywords	:	局所構造解析; 実空間フィッティング; 逆モンテカルロ法
Research Facility	:	SPring-8(大型放射光施設)
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Registration No. : BB20200754
JAEA Abstracts No. :
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