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A recent experiment has reported a nitrogen-doped lutetium hydride acheving a remarkable Tc of 294 K at just 1 GPa, significantly reducing the required pressure for obtaining room temperature superconductivity. However, subsequent experimental and theoretical investigations have encountered difficulties in replicating these results, leaving the structure of this Lu-H-N compound shrouded in uncertainty. Here, we propose a stable structure for Lu$_4$H$_7$N employing first-principles calculations. Our calculations reveal that Lu$_4$H$_7$N has a Tc of 1.044 K, which can be substantially enhanced to 11.721 K at 150 GPa, due to the increasing electron-phonon coupling (EPC). Notably, we delve into the nontrivial Z2 band topology of Lu$_4$H$_7$N, featuring discernible surface states near the Fermi level, and we explore its spin Hall conductivity characteristics. Furthermore, we find that the electron doping can enhance the EPC strength and Tc of Lu$_4$H$_7$N, such as the Lu$_4$H$_7$O structure we predict simulating electron doping for Lu$_4$H$_7$N with an impressive Tc of 3.837 K. This work demonstrates the coexistence of superconducting and topological properties in a Lu-H-N system compound, which holds the promise of guiding the search for novel topological superconducting materials.

La$_{3}$Ni$_{2}$O$_{7}$ has garnered widespread interest recently due to its high-temperature superconductivity under pressure, accompanied by charge density wave (CDW) ordering and metal-insulator (MI) transitions in the phase diagram. Here, we reveal with comprehensive calculations that La$_{3}$Ni$_{2}$O$_{7}$ possesses an antiferromagnetic ground state under both low and high pressures, with the strong Fermi surface nesting contributed by the flat band that leads to phonon softening and electronic instabilities. Several stable CDW orders with oxygen octahedral distortions are identified, which can trigger the MI transitions. The estimated CDW transition temperature ($\approx$120 K) at ambient pressure agrees nicely with experimental results. In the presence of apical oxygen vacancies, we identify two different phases, say, half distortion and full distortion phases, respectively, and their competition can lead to a pressure-induced MI transition, in good agreement with experimental observations. In addition, we find that the electron-phonon coupling is too small to contribute to superconductivity. These results appear to indicate an unconventional superconducting pairing mechanism mediated by antiferromagnetic fluctuations. A phase diagram that is consistent with the experimental results is given. The present results not only explain the origins of experimentally observed CDW and MI transitions, but also provide insight for deeply understanding the properties like superconductivity, CDW and the role of oxygen vacancies in pressurized La$_{3}$Ni$_{2}$O$_{7}$.

The recently discovered ATi$_3$Bi$_5$ (A=Cs, Rb) exhibit intriguing quantum phenomena including superconductivity, electronic nematicity, and abundant topological states, which provide promising platforms for studying kagome superconductivity, band topology, and charge orders. In this work, we comprehensively study various properties of ATi$_3$Bi$_5$ including superconductivity under pressure and doping, band topology under pressure, thermal conductivity, heat capacity, electrical resistance, and spin Hall conductivity (SHC) using first-principles calculations. Calculated superconducting transition temperature ($\mathrm{ T_{c}}$) of CsTi$_3$Bi$_5$ and RbTi$_3$Bi$_5$ at ambient pressure are about 1.85 and 1.92K. When subject to pressure, $\mathrm{ T_{c}}$ of CsTi$_3$Bi$_5$ exhibits a special valley and dome shape, which arises from quasi-two-dimensional to three-dimensional isotropic compression within the context of an overall decreasing trend. Furthermore, $\mathrm{ T_{c}}$ of RbTi$_3$Bi$_5$ can be effectively enhanced up to 3.09K by tuning the kagome van Hove singularities (VHSs) and flat band through doping. Pressure can also induce abundant topological surface states at the Fermi energy ($\mathrm{E}_{\mathrm{F}}$) and tune VHSs across $\mathrm{E}_{\mathrm{F}}$. Additionally, our transport calculations are in excellent agreement with recent experiments, confirming the absence of charge density wave. Notably, SHC of CsTi$_3$Bi$_5$ can reach as large as 226$ \hbar\cdot (e\cdot \Omega \cdot cm) ^{-1} $ at $\mathrm{E}_{\mathrm{F}}$. Our work provides a timely and detailed analysis of the rich physical properties for ATi$_3$Bi$_5$, offering valuable insights for further explorations and understandings on these intriguing superconducting materials., Comment: 11 pages, 5 figures

Fabrication of new types of superconductors with novel physical properties has always been a major thread in the research of superconducting materials. An example is the enormous interests generated by the cascade of correlated topological quantum states in the newly discovered vanadium-based kagome superconductors AV3Sb5 (A=K, Rb, and Cs) with a Z2 topological band structure. Here we report the successful fabrication of single-crystals of titanium-based kagome metal CsTi3Bi5 and the observation of superconductivity and electronic nematicity. The onset of the superconducting transition temperature Tc is around 4.8 K. In sharp contrast to the charge density wave superconductor AV3Sb5, we find that the kagome superconductor CsTi3Bi5 preserves translation symmetry, but breaks rotational symmetry and exhibits an electronic nematicity. The angular-dependent magnetoresistivity shows a remarkable two-fold rotational symmetry as the magnetic field rotates in the kagome plane. The scanning tunneling microscopy and spectroscopic imaging detect rotational-symmetry breaking C2 quasiparticle interference patterns (QPI) at low energies, providing further microscopic evidence for electronic nematicity. Combined with first-principle calculations, we find that the nematic QPI is orbital-selective and dominated by the Ti dxz and dyz orbitals, possibly originating from the intriguing orbital bond nematic order. Our findings in the new "135" material CsTi3Bi5 provide new directions for exploring the multi-orbital correlation effect and the role of orbital or bond order in the electron liquid crystal phases evidenced by the symmetry breaking states in kagome superconductors.

Topological superconductors (TSC) become a focus of research due to the accompanying Majorana fermions. However, the experimentally reported TSC are extremely rare. The recent experiments reported the kagome TSC AV$_{3}$Sb$_{5}$ (A=K, Rb, Cs), which exhibit unique superconductivity, topological surface states (TSS), and Majorana bound states. More recently, the first titanium-based kagome superconductor CsTi$ _{3} $Bi$ _{5} $ with nontrivial topology was successfully synthesized as a perspective TSC. Given that Cs contributes little to the electronic structures of CsTi$ _{3} $Bi$ _{5} $ and binary compounds may be easier to be synthesized, here, by density functional theory calculations, we predict five stable non-magnetic kagome compounds Ti$ _{6} $X$ _{4} $ (X = Bi, Sb, Pb, Tl, In) which exhibit superconductivity with critical temperature Tc = 3.8$ - $5.1 K, nontrivial $\mathbb{Z}$$_2$ band topology, and TSS close to the Fermi level. In addition, the large intrinsic spin Hall effect is obtained in Ti$ _{6} $X$ _{4} $, which is caused by gapped Dirac nodes and nodal lines due to a strong spin-orbit coupling. This work offers new platforms for TSC and spintronic devices.

Since the discovery of a new family of vanadium-based kagome superconductor AV3Sb5 (A=K, Rb, and Cs) with topological band structures, extensive effort has been devoted to exploring the origin of superconducting states and the intertwined orders. Meanwhile, searching for new types of superconductors with novel physical properties and higher superconducting transition temperatures has always been a major thread in the history of superconductor research. Here we report a successful fabrication and the topological states of a Titanium-based kagome metal CsTi3Bi5 (CT3B5) crystal. The as-grown CT3B5 crystal is of high quality and possesses a perfect two-dimensional kagome net of Titanium. The superconductivity of the CT3B5 crystal shows that the critical temperature Tc is of ~4.8 K. First-principle calculations predict that the CT3B5 has robust topological surface states, implying that CT3B5 is a Z2 topological kagome superconductor. This finding provides a new type of superconductors and the base for exploring the origin of superconductivity and topological states in kagome superconductors.

Superconductivity in transition metal nitrides (TMNs) has been investigated for a long time, such as zirconium nitride (ZrN) with a superconducting transition temperature Tc of 10 K. Recently, a phase diagram has been revealed in ZrNx with different nitrogen concentrations, which is very similar to that of high-temperature copper oxide superconductors. Here, we study the TMNs with face-centered cubic lattice, where ZrN and HfN have been experimentally obtained, and predict eight new stable superconductors by the first-principle calculations. We find that CuN has a high Tc of 30 K with a very strong electron-phonon coupling (EPC) strength. In contrast to ZrN, CuN has softening acoustic phonons at the high symmetry point L, which accounts for its much stronger EPC. In addition, the highly symmetrical structure leads to topological protected nodal points and lines, such as the hourglass Weyl loop in kx/y/z = 0 plane and Weyl points in kx/y/z = 2{\pi}/a plane, as well as quadratic band touch at {\Gamma} point. CuN could be a topological superconductor. Our results expand the transition metal nitrides superconductor family and would be helpful to guide the search for high temperature topological superconductors., Comment: 5 pages, 4 figures, 2 tables

A group of newly discovered non-magnetic metal kagome structures AV3Sb5 (A=K, Rb, Cs) have aroused widespread interest in experiment and theory due to their unusual charge density wave (CDW) and intertwined superconductivity. However, they all possess weak electron-phonon coupling (EPC) and low superconducting transition temperature. Here, we performed high-throughput first-principles calculations on novel kagome candidates with AV3Sb5 prototype structure, and proposed 24 dynamically stable novel kagome metals. The calculation based on Bardeen-Cooper-Schrieffer theory shows that most of these metals are superconductors with much stronger EPC than the reported AV3Sb5 materials, and their superconducting transition temperatures Tc is between 0.3 and 5.0K. Additionally, several compounds, such as KZr3Pb5 with the highest Tc, are identified as Z2 topological metals with clear Dirac cone topological surface states near Fermi level. NaZr3As5 is shown to have possible CDW phases. Our results provide rich platforms for exploring various new physics with the prototype kagome structure, in which the coexistence of superconductivity and nontrivial topological nature provides promising insights on the discovery of topological superconductors.