Сибирский федеральный университет

Тип публикации: статья из журнала

Год издания: 2021

Идентификатор DOI: 10.1080/00150193.2021.1888219

Ключевые слова: borates, ab initio calculation, electronic bands, crystal structure

Аннотация: NdFe3(BO3)(4) and NdGa3(BO3)(4) crystals are of great interest due to their physical properties. For example, NdFe3(BO3)(4) crystal demonstrates magnetodielectric and magnetopiezoelectric effects, and NdGa3(BO3)(4) crystal possesses luminescent and nonlinear optical properties. In this work, the properties of these materials are calculated by the plane-wave pseudo-potential method based on density functional theory. The structures of the crystals are optimized. The electronic structure of NdFe3(BO3)(4) and NdGa3(BO3)(4) are calculated.

Журнал: FERROELECTRICS

Выпуск журнала: Vol. 575, Is. 1

Номера страниц: 11-17

ISSN журнала: 00150193

Место издания: ABINGDON

Издатель: TAYLOR & FRANCIS LTD

• Krylova S. (Kirensky Inst Phys FRC KSC SB RAS, Krasnoyarsk, Russia)
• Gudim I (Kirensky Inst Phys FRC KSC SB RAS, Krasnoyarsk, Russia)
• Aleksandrovsky A. (Kirensky Inst Phys FRC KSC SB RAS, Krasnoyarsk, Russia)
• Vtyurin A. (Kirensky Inst Phys FRC KSC SB RAS, Krasnoyarsk, Russia; Siberian Fed Univ, Krasnoyarsk, Russia)
• Krylov A. (Kirensky Inst Phys FRC KSC SB RAS, Krasnoyarsk, Russia)

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