Chen Bo-Yu, Lee Po-Han, Wang Yin-Kuo
Affiliated Senior High School of National Taiwan Normal University, Taipei 10658, Taiwan.
Department of Electro-Optical Engineering, National Taipei University of Technology, Taipei 10608, Taiwan.
Materials (Basel). 2022 May 5;15(9):3311. doi: 10.3390/ma15093311.
Pb-based double perovskite compounds with chemical formula Phey have abundant physical properties in the spintronic field. Among all the features, the spin interaction of half-metallic (HM) is regarded as an important performance measure because of its high potential in spintronic devices. In this research study, we calculate density of state (DOS) to investigate possible half-metal candidates by executing structural optimization based on the method of generalized gradient approximation (GGA) and strong correlation effect (GGA + U). Furthermore, following the earlier methods by calculating and comparing energy difference of various compounds with the four initial magnetic states: ferromagnetic, ferrimagnetic, antiferromagnetic and nonmagnetic, we can determine which magnetic state is more stable. Results indicate that there are 13 possible ferrimagnetic HM candidates in these combinations, including PbNbTcO, PbTaTcO, PbTiRuO, PbZrRuO, PbHfRuO, PbVRuO, PbNbRuO, PbTadRuO, PbZrOsO, PbHfOsO, PbVOsO, PbZrRhO and PbHfRhO under GGA and GGA + U schemes. The stability of analysis by analyzing the energy gap illustrates that all 13 possible candidates are half metals and ferrimagnetic states, so our studies could provide guidelines for scientists to fabricate new double perovskites in future.
化学式为Phey的铅基双钙钛矿化合物在自旋电子学领域具有丰富的物理性质。在所有特性中，半金属（HM）的自旋相互作用因其在自旋电子器件中的高潜力而被视为一项重要的性能指标。在本研究中，我们通过基于广义梯度近似（GGA）方法和强关联效应（GGA + U）进行结构优化来计算态密度（DOS），以研究可能的半金属候选物。此外，按照早期方法，通过计算和比较具有铁磁、亚铁磁、反铁磁和非磁这四种初始磁态的各种化合物的能量差，我们可以确定哪种磁态更稳定。结果表明，在这些组合中有13种可能的亚铁磁HM候选物，包括在GGA和GGA + U方案下的PbNbTcO、PbTaTcO、PbTiRuO、PbZrRuO、PbHfRuO、PbVRuO、PbNbRuO、PbTadRuO、PbZrOsO、PbHfOsO、PbVOsO、PbZrRhO和PbHfRhO。通过分析能隙进行的稳定性分析表明，所有13种可能的候选物都是半金属和亚铁磁态，因此我们的研究可为科学家未来制造新型双钙钛矿提供指导。
