Search NASA⌕ Search

Engineering topics

Dai, Xi

Publications and source records attributed to Dai, Xi.

14 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

A pyroxene-based quantum magnet with multiple magnetization plateaus

Pyroxenes (AMX 2 O 6 ) consisting of infinite one-dimensional edge-sharing MO 6 chains and bridging XO 4 tetrahedra are fertile ground for finding quantum materials. Thus, here, we have studied calcium cobalt germanate (CaCoGe 2 O 6 ) and calcium cobalt silicate (CaCoSi 2 O 6 ) crystals in depth. Heat capacity data show that the spins in both compounds are dominantly Ising-like, even after being manipulated by high magnetic fields. On cooling below the Néel temperatures, a sharp field–induced transition in magnetization is observed for CaCoGe 2 O 6 , while multiple magnetization plateaus beneath the full saturation moment are spotted for CaCoSi 2 O 6 . Our analysis shows that these contrasting behaviors potentially arise from the different electron configurations of germanium and silicon, in which the 3d orbitals are filled in the former but empty in the latter, enabling electron hopping. Thus, silicate tetrahedra can aid the interchain superexchange pathway between cobalt(II) ion centers, while germanate ones tend to block it during magnetization.

Science & Technology - Other Topics↗
DOE OSTI2022

$O(N)$ ab initio calculation scheme for large-scale moiré structures

Here we present a two-step method specifically tailored for band structure calculation of the small-angle moiré-pattern materials which contain tens of thousands of atoms in a unit cell. In the first step, the self-consistent field calculation for the ground state is performed with the O(N) Krylov subspace method implemented in openmx. Second, the crystal momentum-dependent Bloch Hamiltonian and overlap matrix are constructed from the results obtained in the first step and only a small number of eigenvalues near the Fermi energy are solved with shift-invert and Lanczos techniques. By systematically tuning two key parameters, the cutoff radius for electron hopping interaction and the dimension of the Krylov subspace, we obtained the band structures for both rigid and corrugated twisted bilayer graphene structures down to the first magic angle (θ = 1.08°) with high enough accuracy at affordable costs. The band structures are in good agreement with those from tight-binding models, continuum models, plane-wave pseudopotential based ab initio calculations, and experimental observations. This method is also shown to be efficient in twisted double-bilayer graphene and bilayer WSe 2 . We think this two-step method can play a crucial role in other twisted two-dimensional materials, especially those with much more complex band structure and where the effective model is hard to construct.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Strong and fragile topological Dirac semimetals with higher-order Fermi arcs

Abstract Dirac and Weyl semimetals both exhibit arc-like surface states. However, whereas the surface Fermi arcs in Weyl semimetals are topological consequences of the Weyl points themselves, the surface Fermi arcs in Dirac semimetals are not directly related to the bulk Dirac points, raising the question of whether there exists a topological bulk-boundary correspondence for Dirac semimetals. In this work, we discover that strong and fragile topological Dirac semimetals exhibit one-dimensional (1D) higher-order hinge Fermi arcs (HOFAs) as universal, direct consequences of their bulk 3D Dirac points. To predict HOFAs coexisting with topological surface states in solid-state Dirac semimetals, we introduce and layer a spinful model of an s – d -hybridized quadrupole insulator (QI). We develop a rigorous nested Jackiw–Rebbi formulation of QIs and HOFA states. Employing ab initio calculations, we demonstrate HOFAs in both the room- ( α ) and intermediate-temperature ( α ″ ) phases of Cd 3 As 2 , KMgBi, and rutile-structure ( $$ \beta ^{\prime} $$ β ′ -) PtO 2 .

Science & Technology - Other Topics↗
DOE OSTI2018

Topological Insulators versus Topological Dirac Semimetals in Honeycomb Compounds

Intriguing physical properties of materials stem from their chemical constituents, whereas the connection between them is often not clear. Here, we uncover a general chemical classification for the two quantum phases in the honeycomb ABX structure—topological insulator (TI) and topological Dirac semimetal (TDSM). First, we find among the 816 (existing as well as hypothetical) calculated compounds, 160 TIs (none were noted before), 96 TDSMs, 282 normal insulators (NIs), and 278 metals. Second, based on this classification, we have distilled a simple chemical regularity based on compound formulas for the selectivity between TI and TDSM: the ABX compounds that are TDSM have B atoms (part of the BX honeycomb layers) that come from the periodic table columns XI (Cu, Ag, Au) or XII (Zn, Cd, Hg), or Mg (group II), whereas the ABX compounds whose B at-oms come from columns I (Li, Na, K, Rb, Cs) or II (Ca, Sr, Ba) are TIs. Third, focusing on the ABX bismide compounds that are thermodynamically stable, we find a structural motif that delivers topological insulation and stability at the same time. Furthermore, this study opens the way to simultaneously design new topological materials based on the compositional rules indicated here.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2017

Noncollinear Magnetic Structure and Multipolar Order in Eu 2 Ir 2 O 7

The magnetic properties of the pyrochlore iridate material Eu 2 Ir 2 O 7 (5d 5 ) have been studied based on first principles calculations, where the crystal field splitting Δ , spin-orbit coupling (SOC) λ, and Coulomb interaction U within Ir 5 d orbitals all play significant roles. The ground state phase diagram has been obtained with respect to the strength of SOC and Coulomb interaction U , where a stable antiferromagnetic ground state with all-in–all-out (AIAO) spin structure has been found. In addition, another antiferromagnetic state with energy close to AIAO has also been found to be stable. The calculated nonlinear magnetization of the two stable states both have the d -wave pattern but with a π/4 phase difference, which can perfectly explain the experimentally observed nonlinear magnetization pattern. Finally, compared with the results of the nondistorted structure, it turns out that the trigonal lattice distortion is crucial for stabilizing the AIAO state in Eu 2 Ir 2 O 7 . Furthermore, besides large dipolar moments, we also find considerable octupolar moments in the magnetic states.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Observation of Fermi arc and its connection with bulk states in the candidate type-II Weyl semimetal WTe2

A kind of topological material, the type-II Weyl semimetal, was proposed recently where the Weyl points emerge at the contact points of the electron and hole pockets, resulting in a highly tilted Weyl cone. In type-II Weyl semimetals, the Lorentz invariance is violated and a different type of Weyl fermion is generated that leads to intriguing physical properties. WTe 2 is interesting because it is predicted to be a good candidate for realizing type-II Weyl semimetals. By utilizing laser-based angle-resolved photoemission spectroscopy with high energy and momentum resolutions, we have revealed a full picture of the electronic structure of WTe 2 . A clear surface state has been identified and its connection with the bulk electronic states in the momentum and energy space shows good agreement with band structure calculations. Our results provide electronic signatures that are consistent with type-II Weyl states in WTe 2 . They lay a foundation for further investigations on the topological nature of WTe 2 and the exploration of unique phenomena and physical properties in type-II Weyl semimetals.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

Giant semiclassical magnetoresistance in high mobility TaAs{sub 2} semimetal

We report the observation of colossal positive magnetoresistance (MR) in single crystalline, high mobility TaAs{sub 2} semimetal. The excellent fit of MR by a single quadratic function of the magnetic field B over a wide temperature range (T = 2–300 K) suggests the semiclassical nature of the MR. The measurements of Hall effect and Shubnikov-de Haas oscillations, as well as band structure calculations, suggest that the giant MR originates from the nearly perfectly compensated electrons and holes in TaAs{sub 2}. The quadratic MR can even exceed 1 200 000% at B = 9 T and T = 2 K, which is one of the largest values among those of all known semi-metallic compounds, including the very recently discovered WTe{sub 2} and NbSb{sub 2}. The giant positive magnetoresistance in TaAs{sub 2} not only has a fundamentally different origin from the negative colossal MR observed in magnetic systems but also provides a nice complemental system that will be beneficial for applications in magnetoelectronic devices.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗