講演情報
[20p-D61-11]Perspective high-temperature oxides: theoretical study
〇(D)Martin Heczko1, Masao Obata2, Renaud Patte3, Denis Ledue3, Tatsuki Oda2, Martin Zeleny1 (1.Brno Univ. of Tech., 2.Kanazawa Univ., 3.Univ. Rouen Normandy)
キーワード：
oxides、ab initio、multiferroics
A wide range of physical properties like various magnetic orders, ferroelectricity, multiferroicity and possible half-metallicity makes A2BB’O6 oxides very promising for example in magnetic data storages or spintronics. The possibility of combining different A, B and B’ elements in many ways open the doors to designing materials with higher Curie temperatures and various band gaps at Fermi level in order to obtain a material usable in advanced applications.
Here we present calculations of various A2BB’O6 oxides performed using the spin-polarized DFT and Monte Carlo simulations of their magnetic properties.
Our results show that the Curie temperature increases proportionally to increasing magnetic moments of B and B’ elements. Similar effect can be seen with decreasing A element ionic radius, because it decreases the cell volume, which leads to stronger magnetic interactions.
Here we present calculations of various A2BB’O6 oxides performed using the spin-polarized DFT and Monte Carlo simulations of their magnetic properties.
Our results show that the Curie temperature increases proportionally to increasing magnetic moments of B and B’ elements. Similar effect can be seen with decreasing A element ionic radius, because it decreases the cell volume, which leads to stronger magnetic interactions.
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