ENERGIES OF INTRINSIC DEFECTS IN THE NaGd(MoO4)2 SODIUM-GADOLINIUM MOLYBDATE

Авторы: Dudnikova V.B., Eremin N.N.
Журнал: Journal of Structural Chemistry
Том: 64
Номер: 9
Год издания: 2023
Издательство: Maik Nauka/Interperiodica Publishing
Местоположение издательства: Russian Federation
Первая страница: 1761
Последняя страница: 1767
DOI: 10.1134/S0022476623090196
Аннотация: The energies of intrinsic defects in sodium-gadolinium molybdate crystals are estimated by atomistic modeling. It is established that sodium Frenkel defects have the lowest formation energies and are the most probable type of intrinsic defects in sodium-gadolinium molybdates. The Schottky defects and particularly the molybdenum Frenkel defects, containing molybdenum vacancies, require much higher formation energies and are therefore less probable. In general, the energy of defect formation in the NaGd(MoO4)2 crystal, characterized by disordered distribution of sodium and gadolinium ions with different valences, is lower than in its structural analogue CaMoO4.
Добавил в систему: Еремин Николай Николаевич

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