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Register a new userPrediction of $mathrm{TiRhAs}$ as a Dirac Nodal Line Semimetal via First-Principles Calculations
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Using first-principles calculations we predict that $mathrm{TiRhAs}$, a previously synthesized compound, is a Dirac nodal line (DNL) semimetal. The DNL in this compound is found to be protected both by the combination of inversion and time-reversal symmetry, and by a reflection symmetry, in the absence of spin-orbit coupling (SOC). Our calculations show that band velocities associated with the nodal line have a high degree of directional anisotropy, with in-plane velocities $v_perp$ perpendicular to the nodal line between $1.2-2.8times10^5$ m/s. The crossings along the DNL are further found to exhibit a prominent and position-dependent tilt along directions perpendicular to the nodal line. We calculate $mathbb{Z}_2$ indices based on parity eigenvalues at time-reversal invariant momenta and show that $mathrm{TiRhAs}$ is topological. A tight-binding model fit from our first-principles calculations demonstrates the existence of two-dimensional drumhead surface states on the surface Brillouin zone. Based on the small gapping of the DNL upon inclusion of SOC and the clean Fermi surface free from trivial bands, $mathrm{TiRhAs}$ is a promising candidate for further studies of the properties of topological semimetals.
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Previously known three-dimensional Dirac semimetals (DSs) occur in two types -- topological DSs and nonsymmorphic DSs. Here we present a novel three-dimensional DS that exhibits both features of the topological and nonsymmorphic DSs. We introduce a minimal tight-binding model for the space group 100 that describes a layered crystal made of two-dimensional planes in the $p4g$ wallpaper group. Using this model, we demonstrate that double glide-mirrors allow a noncentrosymmetric three-dimensional DS that hosts both symmetry-enforced Dirac points at time-reversal invariant momenta and twofold-degenerate Weyl nodal lines on a glide-mirror-invariant plane in momentum space. The proposed DS allows for rich topological physics manifested in both topological surface states and topological phase diagrams, which we discuss in detail. We also perform first-principles calculations to predict that the proposed DS is realized in a set of existing materials BaLa$X$B$Y_5$, where $X$ = Cu or Au, and $Y$ = O, S, or Se.
We employ angle resolved photoemission spectroscopy (ARPES) to investigate the Fermi surface of RuO$_2$. We find a network of two Dirac nodal lines (DNL) as previously predicted in theory, where the valence- and conduction bands touch along continuous lines in momentum space. In addition, we find evidence for a third DNL close to the Fermi level which appears robust despite the presence of significant spin orbit coupling. We demonstrate that the third DNL gives rise to a topologically trivial flat-band surface state (FBSS) at the (110) surface. This FBSS can be tuned by surface doping and presents an interesting playground for the study of surface chemistry and exotic correlation phenomena.
We report a study of quantum oscillations (QO) in the magnetic torque of the nodal-line Dirac semimetal ZrSiS in the magnetic fields up to 35 T and the temperature range from 40 K down to 2 K, enabling high resolution mapping of the Fermi surface (FS) topology in the $k_z=pi$ (Z-R-A) plane of the first Brillouin zone (FBZ). It is found that the oscillatory part of the measured magnetic torque signal consists of low frequency (LF) contributions (frequencies up to 1000 T) and high frequency (HF) contributions (several clusters of frequencies from 7-22 kT). Increased resolution and angle-resolved measurements allow us to show that the high oscillation frequencies originate from magnetic breakdown (MB) orbits involving clusters of individual $alpha$ hole and $beta$ electron pockets from the diamond shaped FS in the Z-R-A plane. Analyzing the HF oscillations we have unequivocally shown that the QO frequency from the dog-bone shaped Fermi pocket ($beta$ pocket) amounts $beta=591(15)$ T. Our findings suggest that most of the frequencies in the LF part of QO can also be explained by MB orbits when intraband tunneling in the dog-bone shaped $beta$ electron pocket is taken into account. Our results give a new understanding of the novel properties of the FS of the nodal-line Dirac semimetal ZrSiS and sister compounds.
Topological nodal-line semimetals with exotic quantum properties are characterized by symmetry-protected line-contact bulk band crossings in the momentum space. However, in most of identified topological nodal-line compounds, these topological non-trivial nodal lines are enclosed by complicated topological trivial states at the Fermi energy ($E_F$), which would perplex their identification and hinder further applications. Utilizing angle-resolved photoemission spectroscopy and first-principles calculations, we provide compelling evidence for the existence of Dirac nodal-line fermions in the monoclinic semimetal SrAs$_3$, which are close to $E_F$ and away from distraction of complex trivial Fermi surfaces or surface states. Our calculation indicates that two bands with opposite parity are inverted around emph{Y} near $E_F$, which results in the single nodal loop at the $Gamma$-emph{Y}-emph{S} plane with a negligible spin-orbit coupling effect. We track these band crossings and then unambiguously identify the complete nodal loop quantitatively, which provides a critical experimental support to the prediction of nodal-line fermions in the CaP$_3$ family of materials. Hosting simple topological non-trivial bulk electronic states around $E_F$ and no interfering with surface states on the natural cleavage plane, SrAs$_3$ is expected to be a potential platform for topological quantum state investigation and applications.
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