Topological phases in pyrochlore thallium niobate Tl$_2$Nb$_2$O$_{6+x}$.

2019 
The discovery of new topological electronic materials brings a chance to uncover novel physics and plays key rule in observing and controlling various intriguing phenomena. Up to now, many materials have been theoretically proposed and experimentally proved to host different kinds of topological states. Unfortunately, there still lackes of convincing experimental evidence for the existing of topological oxides due to the strong oxidation of oxygen. On the other hand, the realization of different topological states in a single material is quite difficult but strongly needed for exploring topological phase transitions. In this work, using first-principles calculations and symmetry analysis, we propose that the experimentally tunable continuous solid solution of oxygen in pyrochlore Tl$_2$Nb$_2$O$_{6+x}$ ($ 0\leq x \leq 1.1$) has marvelous topological features. Topological insulator, Dirac semimetal and triply degenerate nodal point semimetal can be realized in it via changing the oxygen content and/or tuning the crystalline symmetries. When $x = 1$, it is a semimetal with quadratic band touching point at Fermi level. It transits into a Dirac semimetal or a topological insulator depending on the in-plane strain. When $x = 0.5$, the inversion symmetry is spontaneously broken in Tl$_2$Nb$_2$O$_{6.5}$, leading to triply degenerate nodal points. When $x = 0$, Tl$_2$Nb$_2$O$_6$ becomes a trivial insulator with a narrow band gap. These topological phase transitions tuned by solid solution of oxygen are unique and are possible due to the variation of valence state between $Tl^{1+}$ and $Tl^{3+}$. This topological oxide will be promising for interacting induced topological states and potential applications.
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