Electronic and magnetic structure of layered metal hydroxides and topological phase transition in Lanthanide hexaborides

層狀金屬氧化物能帶與其磁性結構和鑭系六硼化物的拓樸相變

洪聖雄(Sheng-Hsiung Hung)

指導教授 ： 鄭弘泰

國立清華大學/理學院/物理學系/碩士(2015年)

https://doi.org/10.6843/NTHU.2015.00242

摘要

我們用基於密度泛函理論的編碼程式研究層狀氫氧化物的電子能帶與其雌性結構，和六硼化物的拓樸相變. 部分氫氧化物有反鐵慈半導體的。鑭系六硼化物有很多特別的物理性質，例如近藤絕緣體或強關聯電子系統。我們試著找出+U與其拓樸相變關係。

關鍵字

第一原理 ； 層狀結構 ； 近藤絕緣體 ； 鑭系六硼化物

並列摘要

We use VASP code which is based on density functional and plane wave method to study the electronic structure of layered metal hydroxides, and topological phase transition of Lanthanide hexaborides. Some of layered metal hydroxides have antiferromagnetic insulator band structures. Lanthanide hexaborides have wide physics properties, such as Kondo effect or strong correlated f electrons. We try to find the most stable spin structure of Cobalt hydroxides and Iron hydroxides and topological phase transition of Lanthanide hexaborides with Hubbard +U parameters.

並列關鍵字

layered structure ； Lanthanide hexaborides ； divalent metal hydroxides ； topological phase transition ； topological insulator ； kondo insulator ； first principle

參考文獻

[1]P. Hohenberg and W. Kohn, Phys. Rev. B 136, 864, (1964).

[2]W. Kohn and L. J. Sham Phys. Rev. 140, A1133 (1965).

[5]Liang Fu and C. L. Kane Phys. Rev. B 76, 045302 (July 2007)

β-Co(OH)2 architecture at room temperature: a high performance

[8] American Mineralogist Crystal Structure Database.