姜丽桐-中国科学院物理研究所
作品简介:
钙钛矿过渡金属氧化物作为重要的功能材料(如超导、催化、电池等功能材料)获得了广泛研究。由于该体系是自旋、电荷、轨道、和晶格自由度高度关联的电子强关联体系。外界人为条件入手调控这些现象、探究总结其基本结构并提供理论解释一直是该领域的研究热点之一。围绕着利用应力调控钙钛矿型镍氧化物的电荷有序和轨道有序,并探究其物理机制而展开研究的。利用基于密度泛函理论(DFT)的第一性原理计算,以HoNiO3为研究对象,理论模拟计算的手段研究了电荷有序态下的Jahn-Teller效应同电荷有序稳定性、并预言了在HoNiO3晶体上施加拉应力会导致该材料出现从电荷有序到轨道有序的转变,由呼吸模式(Breathing Mode)向Jahn-Teller模式转化。文章发表于Phys. Rev. B, 97, 195132 (2018)。
Strain in epitaxial HoNiO3 is found to be capable of influencing the charge and the spin of Ni ions and the orbital hybridization of Ni-O and further manipulating charge ordering and orbital ordering by our first-principles calculation. The tensile strain can encourage Jahn-Teller distortion instead of breathing distortion, which leads to the phase transition from the charge-ordering state to the orbital-ordering state. Furthermore, we calculated the potential energy of the two modes, which reveals that the biaxial strain tunes the competition between the breathing and Jahn-Teller distortions. The paper is published in Phys. Rev. B, 97, 195132 (2018).
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