arXiv subjects

Fawei Zheng

Publications and source records attributed to Fawei Zheng.

At least 37 records · Page 2Linked to original sources

arXiv2021

Describing the Migdal effect with a bremsstrahlung-like process and many-body effects

Recent theoretical studies have suggested that the suddenly recoiled atom struck by dark matter (DM) particle is much more likely to excite or lose its electrons than expected. Such Migdal effect provides a new avenue for exploring the sub-GeV DM particles. There have been various attempts to describe the Migdal effect in liquids and semiconductor targets. In this paper we incorporate the treatment of the bremsstrahlung process and the electronic many-body effects to give a full description of the Migdal effect in bulk semiconductor targets diamond and silicon. Compared with the results obtained with the atom-centered localized Wannier functions (WFs) under the framework of the tight-binding (TB) approximation, the method proposed in this study yields much larger event rates in the low energy regime, due to a $ω^{-4}$ scaling. We also find that the effect of the bremsstrahlung photon mediating the Coulomb interaction between recoiled ion and the electron-hole pair is equivalent to that of the exchange of a single phonon.

hep-ph↗

arXiv2021

Direct identification of Mott Hubbard band pattern beyond charge density wave superlattice in monolayer 1T-NbSe2

Understanding Mott insulators and charge density waves (CDW) is critical for both fundamental physics and future device applications. However, the relationship between these two phenomena remains unclear, particularly in systems close to two-dimensional (2D) limit. In this study, we utilize scanning tunneling microscopy/spectroscopy to investigate monolayer 1T-NbSe2 to elucidate the energy of the Mott upper Hubbard band (UHB), and reveal that the spin-polarized UHB is spatially distributed away from the dz2 orbital at the center of the CDW unit. Moreover, the UHB shows a root3 x root3 R30° periodicity in addition to the typically observed CDW pattern. Furthermore, a pattern similar to the CDW order is visible deep in the Mott gap, exhibiting CDW without contribution of the Mott Hubbard band. Based on these findings in monolayer 1T-NbSe2, we provide novel insights into the relation between the correlated and collective electronic structures in monolayer 2D systems.

cond-mat.str-el↗

arXiv2020

Describing Migdal effects in diamond crystal with atom-centered localized Wannier functions

Recent studies have theoretically investigated the atomic excitation and ionization induced by the dark matter (DM)-nucleus scattering, and it is found that the suddenly recoiled atom is much more likely to excite or lose its electrons than expected. Such phenomenon is called the "Migdal effect". In this paper, we extend the established strategy to describe the Migdal effect in isolated atoms to the case in semiconductors under the framework of tight-binding (TB) approximation. Since the localized aspects of electrons are respected in form of the Wannier functions (WFs), the extension of the existing Migdal approach for isolated atoms is much more natural, while the extensive nature of electrons in solids is reflected in the hopping integrals. We take diamond target as a concrete proof of principle for the methodology, and calculate relevant energy spectra and projected sensitivity of such diamond detector. It turns out that our method as a preliminary attempt is practically effective.

cond-mat.mes-hall↗

arXiv2020

High-Temperature Quantum Anomalous Hall Insulators in Lithium-Decorated Iron-Based Superconductor Materials

Quantum anomalous Hall (QAH) insulator is the key material to study emergent topological quantum effects, but its ultralow working temperature limits experiments. Here, by first-principles calculations, we find a family of stable two-dimensional (2D) structures generated by lithium decoration of layered iron-based superconductor materials FeX (X = S, Se, Te), and predict room-temperature ferromagnetic semiconductors together with large-gap high-Chern-number QAH insulators in the 2D materials. The extremely robust ferromagnetic order is induced by the electron injection from Li to Fe and stabilized by strong ferromagnetic kinetic exchange in the 2D Fe layer. While in the absence of spin-orbit coupling (SOC), the ferromagnetism polarizes the system into a half Dirac semimetal state protected by mirror symmetry, the SOC effect results in a spontaneous breaking of mirror symmetry and introduces a Dirac mass term, which creates QAH states with sizable gaps (several tens of meV) and multiple chiral edge modes. We also find a 3D QAH insulator phase featured by macroscopic number of chiral conduction channels in bulk LiOH-LiFeX. The findings open new opportunities to realize novel QAH physics and applications at high temperatures.

cond-mat.mtrl-sci↗

arXiv2020

Phonon dispersions throughout the iron spin crossover in ferropericlase

Ferropericlase (Fp), (Mg$_\mathrm{1-x}$Fe$_\mathrm{x}$)O, is the second most abundant phase in the Earths lower mantle. At relevant pressure-temperature conditions, iron in Fp undergoes a high spin (HS), S=2, to low spin (LS), S=0, state change. The nature of this phenomenon is quite well understood now, but there are still basic questions regarding the structural stability and the existence of soft phonon modes during this iron state change. General theories exist to explain the volume reduction, the significant thermo-elastic anomalies, and the broad nature of this HS-LS crossover. These theories make extensive use of the quasi-harmonic approximation (QHA). Therefore, dynamical and structural stability is essential to their validity. Here, we investigate the vibrational spectrum of Fp throughout this spin-crossover using $\textit{ab initio}$ DFT+Usc calculations. We address vibrational modes associated with isolated and (2nd) nearest neighbor iron ions undergoing the HS-LS state change. As expected, acoustic modes of this solid solution are resilient while optical modes are the most affected. We show that there are no soft phonon modes across this HS-LS crossover, and Fp is dynamically stable at all relevant pressures.

physics.geo-ph↗

arXiv2020

MagGene: A genetic evolution program for magnetic structure prediction

We have developed a software MagGene to predict magnetic structures by using genetic algorithm. Starting from an atom structure, MagGene repeatedly generates new magnetic structures and calls first-principles calculation engine to get the most stable structure. This software is applicable to both collinear and noncollinear systems. It is particularly convenient for predicting the magnetic structures of atomic systems with strong spin-orbit couplings and/or strong spin frustrations.

cond-mat.mtrl-sci↗

arXiv2019

The wavefunction reconstruction effects in calculation of DM-induced electronic transition in semiconductor targets

The physics of the electronic excitation in semiconductors induced by sub-GeV dark matter (DM) have been extensively discussed in literature, under the framework of the standard plane wave (PW) and pseudopotential calculation scheme. In this paper, we investigate the implication of the all-electron (AE) reconstruction on estimation of the DM-induced electronic transition event rates. As a benchmark study, we first calculate the wavefunctions in silicon and germanium bulk crystals based on both the AE and pseudo (PS) schemes within the projector augmented wave (PAW) framework, and then make comparisons between the calculated excitation event rates obtained from these two approaches. It turns out that in process where large momentum transfer is kinetically allowed, the two calculated event rates can differ by a factor of a few. Such discrepancies are found to stem from the high-momentum components neglected in the PS scheme. It is thus implied that the correction from the AE wavefunction in the core region is necessary for an accurate estimate of the DM-induced transition event rate in semiconductors.

cond-mat.mtrl-sci↗

arXiv2018

de Haas-van Alphen study on three-dimensional topological semimetal pyrite PtBi2

We present the systematic de Haas-van Alphen (dHvA) quantum oscillations studies on the recently discovered topological Dirac semimetal pyrite PtBi2 single crystals. Remarkable dHvA oscillations were observed at field as low as 1.5 T. From the analyses of dHvA oscillations, we have extracted high quantum mobility, light effective mass and phase shift factor for Dirac fermions in pyrite PtBi2. From the angular dependence of dHvA oscillations, we have mapped out the topology of the Fermi surface and identified additional oscillation frequencies which were not probed by SdH oscillations.

cond-mat.mtrl-sci↗

arXiv2017

Tunable spin states in two-dimensional magnet CrI3

The recent discovery of ferromagnetic single-layer CrI3 creates ample opportunities for studying fundamental properties of atomically-thin magnets. By using first-principles calculations and model analysis, we show that a lateral strain and/or charge doping can have unexpected effects on the magnetic properties of CrI3. In particular, strain tunes the magnetic order and anisotropy: (1) a compressive strain leads to a phase transition from a ferromagnetic insulator to an antiferromagnetic insulator, while (2) a tensile strain can flip the magnetic orientation from off-plane to in-plane. Interestingly, we find that the phase boundary for the first transition is insensitive to charge doping, whereas that of the second one can be significantly modulated by electron doping.

cond-mat.mes-hall↗

arXiv2017

Topological crystalline antiferromagnetic state in tetragonal FeS

Integration between magnetism and topology is an exotic phenomenon in condensed-matter physics. Here, we propose an exotic phase named topological crystalline antiferromagnetic state, in which antiferromagnetism intrinsically integrates with nontrivial topology, and we suggest such a state can be realized in tetragonal FeS. A combination of first-principles calculations and symmetry analyses shows that the topological crystalline antiferromagnetic state arises from band reconstruction induced by pair checker-board antiferromagnetic order together with band-gap opening induced by intrinsic spin-orbit coupling in tetragonal FeS. The topological crystalline antiferromagnetic state is protected by the product of fractional translation symmetry, mirror symmetry, and time-reversal symmetry, and present some unique features. In contrast to strong topological insulators, the topological robustness is surface-dependent. These findings indicate that non-trivial topological states could emerge in pure antiferromagnetic materials, which sheds new light on potential applications of topological properties in fast-developing antiferromagnetic spintronics.

cond-mat.mtrl-sci↗

arXiv2016

Electronic and magnetic properties of FeSe$_{0.5}$Te$_{0.5}$ : A first-principles study

The atomic structures, electronic band structures and magnetic properties of monolayer FeSe and FeSe$_{0.5}$Te$_{0.5}$ of different configurations have been systematically investigated via first-principles calculations with the inclusion of spin-orbit coupling (SOC). Three different antiferromagnetic (AFM) orders, including checkerboard order, collinear order and pair-checkerboard order, as well as paramagnetic state have been explored. In monolayer FeSe, collinear AFM order is found to be the most stable order, in accordance with previous investigations. Substituting half Se atoms with Te atoms, the pair-checkerboard AFM order is the ground-state magnetic order in FeSe$_{0.5}$Te$_{0.5}$. Both AFM-ordered FeSe and FeSe$_{0.5}$Te$_{0.5}$ have Dirac-cone-like band structures. SOC has a great influence on the band structures at the Dirac cone. The direction of the magnetic moments (in-plane or out-of-plane) directly determines whether the Dirac cone could be opened by SOC, and the gap values also relate to the specific magnetic structure. Although SOC is stronger in FeSe$_{0.5}$Te$_{0.5}$, the SOC-induced band gaps are either only slightly enlarged or even much shrunk compared with those gaps in FeSe. Due to the symmetry breaking brought by Te-substitution, the band structures of FeSe$_{0.5}$Te$_{0.5}$ have a new feature of combined Rashba-Dresselhaus splitting. Our results have provided a comprehensive study on the magnetic property of FeSe$_{0.5}$Te$_{0.5}$, which may help to understand the relation between magnetism and the superconductivity in the high-Tc monolayer superconductor.

cond-mat.mes-hall↗

arXiv2016

Phonon dispersion unfolding in the presence of heavy breaking of spatial translational symmetry

The phonon dispersion unfolding method is useful for obtaining hidden Bloch symmetries and comparing theoretical results with experiment spectrums (e.g., inelastic neutron scattering, inelastic X-ray scattering, Raman). In this paper, we propose a method to unfold phonon dispersions. The main advantage of this method is the ability to handle systems with heavy breaking of spatial translational symmetry. Its validity is tested by pure diamond, diamond with Si substitution, and diamond with C vacancies.

cond-mat.mtrl-sci↗

arXiv2016

Phonon Unfolding: A program for unfolding phonon dispersions of materials

We present Phonon Unfolding, a Fortran90 program for unfolding phonon dispersions. It unfolds phonon dispersions by using a generalized projection algorithm, which can be used to any kind of atomic systems in principle. Thus our present program provides a very useful tool for the phonon dispersion and vibration mode analysis of surface reconstructions, atomic point defects, alloys and glasses.

cond-mat.mtrl-sci↗

arXiv2015

Band structure and charge doping effects of potassium-adsorbed FeSe/SrTiO3 system

We theoretically study, through combining the density functional theory and an unfolding technique, the electronic band structure and the charge doping effects for the deposition of potassium (K) on multilayer FeSe films grown on SrTiO3 (001) surface. These results form a theoretical base line for further detailed studies of low-temperature electronic properties and their multiway quantum engineering of FeSe thin films. We explain the Fermi surface topology observed in experiment and formulate the amount of doped electrons as a function of atomic K coverage. We show that the atomic K deposition efficiently dopes electrons to top layer FeSe. Both checkerboard and pair-checkerboard antiferromagnetic (AFM) FeSe layers show electron pockets at M point and no Fermi pocket at $Γ$ point with moderate atomic K coverage. The electron transfer from K adsorbate to FeSe film introduces a strong electric field, which leads to a double-Weyl cone structure at M point in the Brillouin zone of checkerboard-AFM FeSe. We demonstrate that with experimentally accessible heavy electron doping, an electron-like Fermi pocket will emerge at $Γ$ point, which should manifest itself in modulating the high-temperature superconductivity of FeSe thin films.

cond-mat.mes-hall↗

arXiv2014

Quantum Unfolding: A program for unfolding electronic energy bands of materials

We present Quantum Unfolding, a Fortran90 program for unfolding first-principles electronic energy bands. It unfolds energy bands accurately by handling the Fourier components of Bloch wavefunctions, which are reconstructed from Wannier functions from Wannier90. Due to the wide application of Wannier90 package and the possibility of focusing only on the most important energy bands, the present code works very conveniently.

cond-mat.mtrl-sci↗

arXiv2014

Direct observation of quantum confinement of massless Dirac fermions in a topological insulator

Since the discovery of topological insulators (TIs)1,2, the peculiar nature of their chiral surface states has been experimentally demonstrated both in bulk and in film materials with open boundaries3,4. Closed boundary on a TI surface may intrigue more interesting phenomena such as quantum confinement of massless Dirac fermions (DFs), which is analogous to the quantum corral (QC) for massive free electrons on a metal surface5-10. To date, it keeps a highly stringent challenge to realize a true Dirac QC due to the unusual transmitting power of a massless fermion. Through heteroepitaxially growing a Bi bilayer on the Bi2Te3 surface with appropriate coverage, here we demonstrate the realization of a true Dirac QC. Specifically, spectacular maps of quantum interference in equilateral triangle-shaped QCs surrounded by Bi bilayers are directly visualized by using a low-temperature scanning tunneling microscope. The present success is ascribed to a perfect orientation matching between the QC boundary and the stationary-phase scattering of massless DFs. In addition, the quasiparticle lifetime of the confined DFs is also systematically measured and analyzed.

cond-mat.mes-hall↗

arXiv2014

The evolution of magnetic structure driven by a synthetic spin-orbit coupling in two-component Bose-Hubbard model

We study the evolution of magnetic structure driven by a synthetic spin-orbit coupling in a one-dimensional two-component Bose-Hubbard model. In addition to the Mott insulator-superfluid transition, we found in Mott insulator phases a transition from a gapped ferromagnetic phase to a gapless chiral phase by increasing the strength of spin-orbit coupling. Further increasing the spin-orbit coupling drives a transition from the gapless chiral phase to a gapped antiferromagnetic phase. These magnetic structures persist in superfluid phases. In particular, in the chiral Mott insulator and chiral superfluid phases, incommensurability is observed in characteristic correlation functions. These unconventional Mott insulator phase and superfluid phase demonstrate the novel effects arising from the competition between the kinetic energy and the spin-orbit coupling.

cond-mat.str-el↗

arXiv2014

A general group theoretical method to unfold band structures and its application

We present a general method to unfold energy bands of supercell calculations to primitive Brillouin zone using group theoretical techniques, where an isomorphic factor group is introduced to connect the primitive translation group with the supercell translation group via a direct product. Originating from the translation group symmetry, our method gives an uniform description of unfolding approaches based on various basis sets, and therefore, should be easy to implement in both tight-binding model and existing ab initio code packages using different basis sets. This makes the method applicable to a variety of problems involving the use of supercells, such as defects, disorder, and interfacial reconstructions. As a realistic example, we calculate electronic properties of an monolayer FeSe on SrTiO$_3$ in checkerboard and collinear antiferromagnetic spin configurations, illustrating the potential of our method.

cond-mat.mtrl-sci↗