arXiv subjects

Xi Dai

Publications and source records attributed to Xi Dai.

At least 163 records · Page 9Linked to original sources

arXiv2012

Complete phase diagram for three-band Hubbard model with orbital degeneracy lifted by crystal field splitting

Motivated by the unexplored complexity of the phase diagrams for multi-orbital Hubbard models, a three-band Hubbard model at integer fillings (N=4) with orbital degeneracy lifted partially by crystal field splitting is analyzed systematically in this work. By using single site dynamical mean-field theory and rotationally invariant Gutzwiller approximation, we have computed the full phase diagram with Coulomb interaction strength $U$ and crystal field splitting $Δ$. We find a large region in the phase diagram, where an orbital selective Mott phase will be stabilized by the positive crystal field lifting the orbital degeneracy. Further analysis indicates that the Hund's rule coupling is essential for the orbital selective Mott phase and the transition toward this phase is accompanied by a high-spin to low-spin transition. Such a model may be relevant for the recently discovered pnictides and ruthenates correlated materials.

cond-mat.str-el↗

arXiv2012

Pole expansion of self-energy and interaction effect on topological insulators

We study effect of interactions on time-reversal-invariant topological insulators. Their topological indices are expressed by interacting Green's functions. Under the local self-energy approximation, we connect topological index and surface states of an interacting system to an auxiliary noninteracting system, whose Hamiltonian is related to the pole-expansions of the local self-energy. This finding greatly simplifies the calculation of interacting topological indices and gives an noninteracting pictorial description of interaction driven topological phase transitions. Our results also bridge studies of the correlated topological insulating materials with the practical dynamical-mean-field-theory calculations.

cond-mat.str-el↗

arXiv2012

Interaction induced topological phase transition in Bernevig-Hughes-Zhang model

We study interaction induced topological phase transition in Bernevig-Hughes-Zhang model. Topological nature of the phase transition is revealed by directly calculating the Z2 index of the interacting system from the single-particle Green's function. The interacting Z2 index is also consistently checked through the edge spectra. Combined with ab initio methods, present approach is a useful tool searching for correlated topological insulating materials from the first-principle point of view.

cond-mat.str-el↗

arXiv2012

Reemerging superconductivity at 48 K across quantum criticality in iron chalcogenides

Pressure plays an essential role in the induction1 and control2,3 of superconductivity in iron-based superconductors. Substitution of a smaller rare-earth ion for the bigger one to simulate the pressure effects has surprisingly raised the superconducting transition temperature Tc to the record high 55 K in these materials4,5. However, Tc always goes down after passing through a maximum at some pressure and the superconductivity eventually tends to disappear at sufficiently high pressures1-3. Here we show that the superconductivity can reemerge with a much higher Tc after its destruction upon compression from the ambient-condition value of around 31 K in newly discovered iron chalcogenide superconductors. We find that in the second superconducting phase the maximum Tc is as high as 48.7 K for K0.8Fe1.70Se2 and 48 K for (Tl0.6Rb0.4)Fe1.67Se2, setting the new Tc record in chalcogenide superconductors. The presence of the second superconducting phase is proposed to be related to pressure-induced quantum criticality. Our findings point to the potential route to the further achievement of high-Tc superconductivity in iron-based and other superconductors.

cond-mat.supr-con↗

arXiv2011

Pressure-Driven Orbital Selective Insulator to Metal Transition and Spin State Crossover in Cubic CoO

The metal-insulator and spin state transitions of CoO under high pressure are studied by using density functional theory combined with dynamical mean-field theory. Our calculations predict that the metal-insulator transition in CoO is a typical orbital selective Mott transition, where the $t_{2g}$ orbitals of Co 3d shell become metallic firstly around 60 GPa while the $e_g$ orbitals still remain insulating until 170 GPa. Further studies of the spin states of Co 3d shell reveal that the orbital selective Mott phase in the intermediate pressure regime is mainly stabilized by the high-spin state of the Co 3d shell and the transition from this phase to the full metallic state is driven by the high-spin to low-spin transition of the Co$^{2+}$ ions. Our results are in good agreement with the most recent transport and x-ray emission experiments under high pressure.

cond-mat.str-el↗

arXiv2011

Chern semi-metal and Quantized Anomalous Hall Effect in HgCr2Se4

In three dimensional (3D) momentum space of solid crystal, a topological phase boundary separating the Chern insulating layers from normal insulating layers may exist, where the gap must be closed, resulting in a "Chern semi-metal" state with topologically unavoidable band-crossings at fermi level. This state, if found to exist, is a condensed-matter realization of chiral fermions (or called Weyl fermions) in (3+1)D, and should exhibit remarkable features, like magnetic monopoles in the bulk and fermi arcs on the surface. Here we predict, based on first-principles calculations, that such novel quantum state can be realized in a known ferromagnetic compound HgCr2Se4, with a single pair of Weyl fermions separated in momentum space. The characteristic feature of this state in HgCr2Se4 is the presence of quantum Hall effect without external magnetic field in its quantum-well structure.

cond-mat.mes-hall↗

arXiv2011

Efficient implementation of the Gutzwiller variational method

We present a self-consistent numerical approach to solve the Gutzwiller variational problem for general multi-band models with arbitrary on-site interaction. The proposed method generalizes and improves the procedure derived by Deng et al., Phys. Rev. B. 79 075114 (2009), overcoming the restriction to density-density interaction without increasing the complexity of the computational algorithm. Our approach drastically reduces the problem of the high-dimensional Gutzwiller minimization by mapping it to a minimization only in the variational density matrix, in the spirit of the Levy and Lieb formulation of DFT. For fixed density the Gutzwiller renormalization matrix is determined as a fixpoint of a proper functional, whose evaluation only requires ground-state calculations of matrices defined in the Gutzwiller variational space. Furthermore, the proposed method is able to account for the symmetries of the variational function in a controlled way, reducing the number of variational parameters. After a detailed description of the method we present calculations for multi-band Hubbard models with full (rotationally invariant) Hund's rule on-site interaction. Our analysis shows that the numerical algorithm is very efficient, stable and easy to implement. For these reasons this method is particularly suitable for first principle studies -- e.g., in combination with DFT -- of many complex real materials, where the full intra-atomic interaction is important to obtain correct results.

cond-mat.str-el↗

arXiv2011

Implementation of LDA+DMFT with pseudo-potential-plane-wave method

In this paper, we propose an efficient implementation of combining Dynamical Mean field theory (DMFT) with electronic structure calculation based on the local density approximation (LDA). The pseudo-potential-plane-wave method is used in the LDA part, which makes it possible to be applied to large systems. The full loop self consistency of the charge density has been reached in our implementation which allows us to compute the total energy related properties. The procedure of LDA+DMFT is introduced in detail with a complete flow chart. We have also applied our code to study the electronic structure of several typical strong correlated materials, including Cerium, Americium and NiO. Our results fit quite well with both the experimental data and previous studies.

cond-mat.str-el↗

arXiv2011

Half-metallic Surface States and Topological Superconductivity in NaCoO$_2$ from first principles

Based on first-principles calculations, we predict a half-metallic surface state in layered bulk insulator NaCoO2, with tunable surface hole concentration. The half-metallic surface has a single Fermi surface with a helical spin texture, similar to the surface state of topological insulators, but with the key difference of time-reversal symmetry breaking in the present case. We propose the realization of topological superconductivity and Majorana fermions when the half-metallic surface states are in proximity contact with a conventional superconductor.

cond-mat.mtrl-sci↗

arXiv2011

Topological Aspect and Quantum Magnetoresistance of $β$-Ag$_2$Te

To explain the unusual non-saturating linear magnetoresistance observed in silver chalcogenides, the quantum scenario has been proposed based on the assumption of gapless linear energy spectrum. Here we show, by first principles calculations, that $β$-Ag$_2$Te with distorted anti-fluorite structure is in fact a topological insulator with gapless Dirac-type surface states. The characteristic feature of this new binary topological insulator is the highly anisotropic Dirac cone, in contrast to known examples, such as Bi$_2$Te$_3$ and Bi$_2$Se$_3$. The Fermi velocity varies an order of magnitude by rotating the crystal axis.

cond-mat.mtrl-sci↗

arXiv2011

Persistence of Topological Order and Formation of Quantum Well States in Topological Insulators Bi2(Se,Te)3 under Ambient Conditions

The topological insulators represent a unique state of matter where the bulk is insulating with an energy gap while the surface is metallic with a Dirac cone protected by the time reversal symmetry. These characteristics provide a venue to explore novel quantum phenomena in fundamental physics and show potential applications in spintronics and quantum computing. One critical issue directly related with the applications as well as the fundamental studies is how the topological surface state will behave under ambient conditions (1 atmosphere air and room temperature). In this paper, we report high resolution angle-resolved photoemission measurements on the surface state of the prototypical topological insulators, Bi2Se3, Bi2Te3 and Bi2(Se0.4Te2.6), upon exposing to ambient conditions. We find that the topological order persists even when the surface is exposed to air at room temperature. However, the surface state is strongly modified after such an exposure. Particularly, we have observed the formation of two-dimensional quantum well states near the surface of the topological insulators after the exposure which depends sensitively on the original composition, x, in Bi2(Se3-xTex). These rich information are crucial in utilizing the surface state and in probing its physical properties under ambient conditions.

cond-mat.mtrl-sci↗

arXiv2011

Correlation between superconductivity and antiferromagnetism in Rb0.8Fe2Se2-xTex single crystals

We report the first experimental evidence for the intimate connection between superconductivity and antiferromagnetism in Rb0.8Fe2Se2-xTex single crystal under negative chemical pressure by substituting Se with isovalent Te atoms. Electrical resistance measurements in the temperature range from 4 K to 550 K demonstrate that both superconducting transition temperature (Tc) and Neel temperature (TN) were suppressed continuously with the lattice expansion. When the Te concentration x in Rb0.8Fe2Se2-xTex approaches 0.3, the superconducting transition temperature Tc is completely suppressed and the sample behaves like a semiconductor, meanwhile the characteristic peak of antiferromagnetic transition on resistance curve disappears. Our observation suggests that the pressure-induced lattice expansion can be used to tune the correlativity of superconductivity and antiferromagnetism.

cond-mat.supr-con↗

arXiv2011

Frequency domain winding number and interaction effect on topological insulators

We study the effect of interactions on the time reversal invariant topological insulators in four and three spatial dimensions. Their topological indices are expressed by the interacting Green's functions. Under the local self-energy approximation, we find that interaction could induce nontrivial frequency-domain winding numbers and change the topological classes of the system. Our results suggest that the topological phases could be destroyed without developing long range orders. Practical issues on the accurate frequency-momentum integration combined with DMFT and diagrammatic calculations of the interacting Green's functions are also addressed.

cond-mat.str-el↗

arXiv2011

Spin waves in the block checkerboard antiferromagnetic phase

Motivated by the discovery of new family 122 iron-based superconductors, we present the theoretical results on the ground state phase diagram, spin wave and dynamic structure factor of the extended $J_{1}-J_{2}$ Heisenberg model. In the reasonable physical parameter region of $K_{2}Fe_{4}Se_{5}$, we fi{}nd the block checkerboard antiferromagnetic order phase is stable. There are two acoustic branches and six optical branches spin wave in the block checkerboard antiferromagnetic phase, which has analytic expression in the high symmetry points. To compare the further neutron scattering experiments, we discuss the saddlepoint structure in the magnetic excitation spectrum and calculate the predicted inelastic neutron scattering pattern based on linear spin wave theory.

cond-mat.str-el↗

arXiv2011

Crossover between weak localization and weak antilocalization in magnetically doped topological insulator

Topological insulators (TI) are a new class of quantum materials with insulating bulk enclosed by topologically protected metallic boundaries. The surface states of three-dimensional TIs have spin helical Dirac structure, and are robust against time reversal invariant perturbations. This extraordinary property is notably exemplified by the absence of backscattering by nonmagnetic impurities and the weak antilocalization (WAL) of Dirac fermions. Breaking the time reversal symmetry (TRS) by magnetic element doping is predicted to create a variety of exotic topological magnetoelectric effects. Here we report transport studies on magnetically doped TI Cr-Bi2Se3. With increasing Cr concentration, the low temperature electrical conduction exhibits a characteristic crossover from WAL to weak localization (WL). In the heavily doped regime where WL dominates at the ground state, WAL reenters as temperature rises, but can be driven back to WL by strong magnetic field. These complex phenomena can be explained by a unified picture involving the evolution of Berry phase with the energy gap opened by magnetic impurities. This work demonstrates an effective way to manipulate the topological transport properties of the TI surface states by TRS-breaking perturbations.

cond-mat.mtrl-sci↗

arXiv2011

An equivalent expression of Z2 Topological Invariant for band insulators using Non-Abelian Berry's connection

We introduce a new expression for the Z2 topological invariant of band insulators using non- Abelian Berry's connection. Our expression can identify the topological nature of a general band insulator without any of the gauge fixing problems that plague the concrete implementation of previous invariants. The new expression can be derived from the "partner switching" of the Wannier function center during time reversal pumping and is thus equivalent to the Z2 topological invariant proposed by Kane and Mele.

cond-mat.mtrl-sci↗

arXiv2010

Charge-density-wave and topological transitions in interacting Haldane model

Haldane model is a noninteracting model for spinless fermions showing nontrivial topological properties. Effect of the electron-electron interaction on the topological phase poses an intriguing question. By means of the Hartree-Fock mean field, the exact diagonalization and the constrained-path Monte Carlo methods we mapped out the phase diagram of the interacting Haldane model. It is found that interaction breaks down the topological phase and drives the system into the charge-density-wave state. Sequence of the two transitions depends on the strength of next-nearest-neighbor hopping. Many-body Chern number and the charge excitation gap are used to characterize the topological transition.

cond-mat.str-el↗

arXiv2010

Evidence for Competition between Superconductivity and Kondo Effect in CeFeAsO0.7F0.3 under High Pressure

We discover a pressure induced quantum phase transition from the superconducting state to the non-superconducting Kondo screened phase associated with a 2% volume collapse in CeFeAsO0.7F0.3 through measurements of high-pressure resistance, synchrotron x-ray diffraction, and x-ray absorption spectroscopy (XAS) in a diamond anvil cell. Our XAS data of Ce-L3 in CeFeAsO0.7F0.3 clearly show a spectral weight transfer from the main line to the satellite line after the transition, demonstrating the formation of the Kondo singlets under pressure in CeFeAsO1-xFx. Our results have revealed a physical picture of a pressure-induce competition between Kondo singlets and BCS singlets in the Ce-pnictide superconductors.

cond-mat.supr-con↗