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First-principles Predictions of Structure, Half-Metallic Antiferromagnetism, Optoelectronic, and Elastic Properties of Double Perovskites A2TaNiO6 (A = Ca, Sr, and Ba) for Energy Harvesting

H. Saad Ali,G. Murtaza,Ahmad Ayyaz,Khawar Ismail,Maryam Touqir,Hafeez Ur Rehman,Yousef Mohammed Alanazi

MATERIALS SCIENCE IN SEMICONDUCTOR PROCESSING（2024）

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关键词
DFT,Band structures,Half-metallic,Antiferromagnetism,Optical parameters
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