Structural and elastic properties of perovskite HoMnO3 crystal structures from ab-initio calculations

Joël Martial Balkoulga,Antoine Béré,Sidiki Zongo,Viwanou Hounkpati,Moussa Sougoti,Sié Zacharie Kam,Jun Chen,Pierre Ruterana

COMPUTATIONAL MATERIALS SCIENCE（2023）

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摘要

•The perovskite HoMnO3 crystal structures are studied in this work.•The simulations using Quantum Espresso are applied and discussed.•The DFT method is applied to understand its properties.•The elastic properties are investigated.•The mechanical behavior is deduced.

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关键词

HoMnO3,Manganite crystal structures,Manganite elastic constants,Ab initio calculations,Quantum Espresso

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