2.7k citations · 4.2k across the 22 of their papers we have counts for
22 papers
Underlying topological Dirac nodal line mechanism of anomalously large electron-phonon coupling strength on Be (0001) surface
Ronghan Li, Jiangxu Li, Lei Wang +4
Beryllium was recently discovered to harbor a Dirac nodal line (DNL) in its bulk phase and the DNL-induced non-trivial drumhead-like surface states (DNSSs) on its (0001) surface, r…
Phononic Weyl Nodal Straight Lines in High-Temperature Superconductor MgB
Qing Xie, Jiangxu Li, Min Liu +4
Based on first-principles calculations, we predict that the superconducting MgB with a AlB-type centrosymmetric lattice host the so-called phononic topological Weyl nodal l…
Coexisted Three-component Bosons and Two-component Weyl Bosons in TiS, ZrSe and HfTe
J. X. Li, Q. Xie, S. Ullah +5
In analogy to various fermions of electrons in topological semimetals, topological mechanical states with two type of bosons, Dirac and Weyl bosons, were reported in some macroscop…
Three-component bosons in TiS, ZrSe and HfTe
Sami Ullah, Jiangxu Li, Ronghan Li +5
Topological semimetals with several types of three-dimensional (3D) fermion of electrons, such as Dirac fermions, Weyl fermions, Dirac nodal lines and triply degenerate nodal point…
Topological nodal line states and a potential catalyst of hydrogen evolution in the TiSi family
Jiangxu Li, Hui Ma, Shaobo Feng +6
Topological nodal line (DNL) semimetals, formed by a closed loop of the inverted bands in the bulk, result in the nearly flat drumhead-like surface states with a high electronic de…
Weyl Ferroelectric Semimetal
Ronghan Li, Yuanfeng Xu, Jianggang He +7
The recent discoveries of ferroelectric metal and Weyl semimetal (WSM) have stimulated a natural question: whether these two exotic states of matter can coexist in a single materia…
Dirac node lines in pure alkali earth metals
Ronghan Li, Xiyue Cheng, Hui Ma +5
Beryllium is a simple alkali earth metal, but has been the target of intensive studies for decades because of its unusual electron behaviors at surfaces. Puzzling aspects include (…
Prediction of novel stable compounds in the Mg-Si-O system under exoplanet pressures
Haiyang Niu, Artem R. Oganov, Xing-Qiu Chen +1
The Mg-Si-O system is the major Earth and rocky planet-forming system. Here, through quantum variable-composition evolutionary structure explorations, we have discovered several un…
Combined Fast Reversible Liquid-like Elastic Deformation with Topological Phase Transition in NaBi
Xiyue Cheng, Ronghan Li, Dianzhong Li +2
By means of first-principles calculations, we identified the structural phase transition of NaBi from hexagonal ground state to cubic 16 phase above 0.8 GPa, in agreement w…
Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
Peitao Liu, Sergii Khmelevskyi, Bongjae Kim +6
We put forward a scheme to study the anisotropic magnetic couplings in Sr2IrO4 by mapping fully relativistic constrained noncollinear density functional theory including an on-site…
Topological Metal of NaBi with Ultralow Lattice Thermal Conductivity and Electron-phonon Superconductivity
Xing-Qiu Chen, Ronghan Li, Yan Sun +3
By means of first-principles and \emph{ab initio} tight-binding calculations, we found that the compound of NaBi is a three-dimensional non-trivial topological metal. Its topologic…
Effects of dilute substitutional solutes on carbon in -Fe: interactions and associated carbon diffusion from first-principles calculations
Peitao Liu, Weiwei Xing, Xiyue Cheng +3
By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the…
The three-dimensional topological Dirac semimetal NaBi: the ground state phase
Xiyue Cheng, Ronghan Li, Xing-Qiu Chen +2
By means of first-principles calculations, we found that the early characterized three-dimensional topological bulk Dirac semimetal of the 6/ NaBi is dynamically un…
A Unified Mechanism for Hydrogen Trapping at Metal Vacancies
Weiwei Xing, Xing-Qiu Chen, Gang Lu +2
Interaction between hydrogen (H) and metals is central to many materials problems of scientific and technological importance. Chief among them is the development of H storage and H…
Interstitial-Boron Solution Strengthened WB
Xiyue Cheng, Wei Zhang, Xing-Qiu Chen +8
By means of variable-composition evolutionary algorithm coupled with density functional theory and in combination with aberration-corrected high-resolution transmission electron mi…
Rock-salt SnS and SnSe: Native Topological Crystalline Insulators
Yan Sun, Zhicheng Zhong, Tomonori Shirakawa +5
Unlike time-reversal topological insulators, surface metallic states with Dirac cone dispersion in the recently discovered topological crystalline insulators (TCIs) are protected b…
How Channel Segregates Originates: The Flow of Accumulated Impurity Clusters in Solidifying Steels
Dianzhong Li, Xing-Qiu Chen, Paixian Fu +5
The phenomenon, channel segregates (CS) as a result of gravity-driven flow due to density contrast occurred in the solid-liquid mushy zones1during solidification, often causes the…
Structure, bonding, and hardness of CrB: a superhard material?
Haiyang Niu, Jiaqi Wang, Xing-Qiu Chen +5
By electron and X-ray diffraction we establish that the CrB compound discovered over 40 years ago crystallizes in the (\emph{Pnnm}) structure, in disagreement with previ…
Families of superhard crystalline carbon allotropes induced via cold-compressed graphite and nanotubes
Haiyang Niu, Xing-Qiu Chen, Shibing Wang +3
We report a general scheme to systematically construct two classes of structural families of superhard sp3 carbon allotropes of cold compressed graphite through the topological ana…
Hardness of T-carbon: Density functional theory calculations
Xing-Qiu Chen, Haiyang Niu, Cesare Franchini +2
We revisit and interpret the mechanical properties of the recently proposed allotrope of carbon, T-carbon [Sheng \emph{et al.}, Phys. Rev. Lett., \textbf{106}, 155703 (2011)], usin…
Strain driven onset of non-trivial topological insulating states in Zintl Sr compounds (=Pb, Sn)
Yan Sun, Xing-Qiu Chen, Dianzhong Li +4
We explore the topological behavior of the binary Zintl phase of the alkaline earth metals based compounds SrPb and SrSn using both standard and hybrid density functional t…
Intrinsic Correlation between Hardness and Elasticity in Polycrystalline Materials and Bulk Metallic Glasses
Xing-Qiu Chen, Haiyang Niu, Dianzhong Li +1
Though extensively studied, hardness, defined as the resistance of a material to deformation, still remains a challenging issue for a formal theoretical description due to its inhe…