本文利用密度泛函理论对典型庞磁电阻材料La0.75 Ca0.25.MnO3的电子结构进行了计算.通过分析研究JahnTeller畸变和电子强关联对材料电子结构和物理特性的影响,发现与未掺杂的原型材料LaMnO3不同,在掺杂后,电子强关联效应对材料中的Jahn-Teller畸变起到了抑制作用,从而使得基态更加稳定.
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