Synthesis and Design of Unusual High Valence Dopants with Aid of First-Principles Thermodynamic Calculations

2017 Fiscal Year Final Research Report

• Project/Area Number: 15K18217
• Research Category: Grant-in-Aid for Young Scientists (B)
• Allocation Type: Multi-year Fund
• Research Field: Inorganic materials/Physical properties
• Research Institution: Yokohama City University
• Principal Investigator: MURATA Hidneobu 横浜市立大学, 国際総合科学部(八景キャンパス), 助教 (30726287)
• Project Period (FY): 2015-04-01 – 2018-03-31
• Keywords: 超高圧合成 / X線吸収分光 / 第一原理計算 / ドーパント / 異常高原子価

Outline of Final Research Achievements

We investigated conditions to form unusual high valence cations in TiO2 as a model matrix. Our results proposed following things: matrix substance is composed of higher valence cations than those of dopants and it is important to prevent oxygen vacancies from forming, which cause reduction of dopants. The latter will be achieved by sealing, using high-pressure conditions and co-doping of higher valence cations than matrix.

Free Research Field

工学