论文标题
第一原理研究B点订购的相位稳定性和物理特性nd $ _ {2} $ fecro $ _ {6} $ double double perovskite
First-principles study on phase stability and physical properties of B-site ordered Nd$_{2}$FeCrO$_{6}$ double perovskite
论文作者
论文摘要
在这里，已经报道了关于B点有序的双钙钛矿nd $ _ {2} $ fecro $ _ {6} $的第一原理预测。最初，已经研究了父母单个perovskites ndcro $ _ {3} $和ndfeo $ _ {3} $的基态状态，以确定相关的Hubbard U参数，以调查ND2CRFEO6的属性。热力学，机械和动态稳定性分析表明，在环境压力下合成nd $ _ {2} $ fecro $ _ {6} $ double Perovskite的可能性。该化合物显示具有2 $ $ b净磁矩的铁磁性（FIM）性质，并且磁序温度估计为$ \ sim $ 265K。电子结构表明，与$ \ sim $ 1.85 ev的频带gap相比，与间接光子过渡相比，直接光子过渡的可能性更高。 ND（4F）自旋和自旋轨道耦合（SOC）对带边缘的额外效果被发现对这个4F-3D-3D旋转系统的效果可忽略不计。这项初步调查预测，由于铁磁性质和与其反铁磁父母单perovskites相比，B-Site订购的ND $ _ {2} $ _ {2} $ _ {6} $ double double perovskite可能是用于旋转的材料，可以是一种有前途的旋转材料，可以是一种有效的材料，因此可以是bl site nd $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ _ {2} $ <
Here, the first-principles predictions on the structural stability, magnetic behavior and electronic structure of B-site ordered double perovskite Nd$_{2}$FeCrO$_{6}$ have been reported. Initially, the ground state of the parent single perovskites NdCrO$_{3}$ and NdFeO$_{3}$ have been studied to determine the relevant Hubbard U parameter to investigate the properties of Nd2CrFeO6. The thermodynamic, mechanical, and dynamic stability analyses suggest the possibility of the synthesis of Nd$_{2}$FeCrO$_{6}$ double perovskite at ambient pressure. The compound shows ferrimagnetic (FiM) nature with 2 $μ$B net magnetic moments and the magnetic ordering temperature has been estimated to be $\sim$265 K. Electronic structure indicates higher probability of direct photon transition over the indirect transition with a bandgap of $\sim$1.85 eV. Additional effect of Nd (4f) spin and spin-orbit coupling (SOC) on the band edges have been found to be negligible for this 4f-3d-3d spin system. This first-principles investigation predicts that due to the ferrimagnetic nature and significantly lower bandgap compared to its antiferromagnetic parent single perovskites, B-site ordered Nd$_{2}$FeCrO$_{6}$ double perovskite could be a promising material for spintronic and visible-light-driven energy applications.
