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Tao Xiang

Publications and source records attributed to Tao Xiang.

At least 379 records · Page 21Linked to original sources
arXiv2011

Neutron Scattering Studies of spin excitations in hole-doped Ba0.67K0.33Fe2As2 superconductor

We report inelastic neutron scattering experiments on single crystals of superconducting Ba0.67K0.33Fe2As2 (Tc = 38 K). In addition to confirming the resonance previously found in powder samples, we find that spin excitations in the normal state form longitudinally elongated ellipses along the QAFM direction in momentum space, consistent with density functional theory predictions. On cooling below Tc, while the resonance preserves its momentum anisotropy as expected, spin excitations at energies below the resonance become essentially isotropic in the in-plane momentum space and dramatically increase their correlation length. These results suggest that the superconducting gap structures in Ba0.67Ka0.33Fe2As2 are more complicated than those suggested from angle resolved photoemission experiments.

cond-mat.supr-con↗
arXiv2011

First-principles study of pressure-induced magnetic phase transitions in ternary iron selenide K$_{0.8}$Fe$_{1.6}$Se$_2$

We have studied the pressure effect on electronic structures and magnetic orders of ternary iron selenide K$_{0.8}$Fe$_{1.6}$Se$_2$ by the first-principles electronic structure calculations. At low pressure, the compound is in the blocked checkerboard antiferromagnetic (AFM) semiconducting phase, as observed by the neutron scatting measurements. Applying pressure induces two phase transitions, first from the blocked checkerboard AFM semiconducting phase to a collinear AFM metallic phase around 12 GPa, and then to a non-magnetic metallic phase around 25 GPa, respectively. Our results help to clarify the recent experimental measurements under pressure.

cond-mat.supr-con↗
arXiv2011

Magnetic Frustration and Iron-Vacancy Ordering in Iron-Chalcogenide

We show that the magnetic and vacancy orders in the 122 $(A_{1-y}Fe_{2-x}Se_2)$ iron-chalcogenides can be naturally derived from the $J_1-J_2-J_3$ model with $J_1$ being the ferromagnetic (FM) nearest neighbor exchange coupling and $J_{2}, J_3$ being the antiferromagnetic (AFM) next and third nearest neighbor ones respectively, previously proposed to describe the magnetism in the 11(FeTe/Se) systems. In the 11 systems, the magnetic exchange couplings are extremely frustrated in the ordered bi-collinear antiferromagnetic state so that the magnetic transition temperature is low. In the 122 systems, the formation of iron vacancy order reduces the magnetic frustration and significantly increases the magnetic transition temperature and the ordered magnetic moment. The pattern of the 245 iron-vacancy order ($\sqrt{5}\times \sqrt{5}$) observed in experiments is correlated to the maximum reduction of magnetic frustration. The nature of the iron-vacancy ordering may hence be electronically driven. We explore other possible vacancy patterns and magnetic orders associated with them. We also calculate the spin wave excitations and their novel features to test our model.

cond-mat.str-el↗
arXiv2011

Ternary iron selenide K$_{0.8}$Fe$_{1.6}$Se$_2$ is an antiferromagnetic semiconductor

We have studied electronic and magnetic structures of K$_{0.8+x}$Fe$_{1.6}$Se$_2$ by performing the first-principles electronic structure calculations. The ground state of the Fe-vacancies ordered K$_{0.8}$Fe$_{1.6}$Se$_2$ is found to be a quasi-two-dimensional blocked checkerboard antiferromagnetic (AFM) semiconductor with an energy gap of 594 meV and a large ordering magnetic moment of 3.37 $μ_B$ for each Fe atom, in excellent agreement with the neutron scattering measurement. The underlying mechanism is the chemical-bonding-driven tetramer lattice distortion. K$_{0.8+x}$Fe$_{1.6}$Se$_2$ with finite $x$ is a doped AFM semiconductor with low conducting carrier concentration which is approximately proportional to the excess potassium content, consistent qualitatively with the infrared observation. Our study reveals the importance of the interplay between antiferromagnetism and superconductivity in these materials. This suggests that K$_{0.8}$Fe$_{1.6}$Se$_2$, instead of KFe$_2$Se$_2$, should be regarded as a parent compound from which the superconductivity emerges upon electron or hole doping.

cond-mat.supr-con↗
arXiv2011

Topological term in the non-linear $σ$ model of the SO(5) spin chains

We show that there is a topological (Berry phase) term in the non-linear $σ$ model description of the SO(5) spin chain. It distinguishes the linear and projective representations of the SO(5) symmetry group, in exact analogy to the well-known $θ$-term of the SO(3) spin chain. The presence of the topological term is due to the fact that $π_2(\frac{SO(5)}{SO(3)\times SO(2)})= \mathbb{Z}$. We discuss the implication of our results on the spectra of the SO(5) spin chain, and connect it with a recent solvable SO(5) spin model which exhibits valence bond solid ground state and edge degeneracy.

cond-mat.str-el↗
arXiv2011

Electronic structures and magnetic orders of Fe-vacancies ordered ternary iron selenides TlFe$_{1.5}$Se$_2$ and AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs)

By the first-principles electronic structure calculations, we find that the ground state of the Fe-vacancies ordered TlFe$_{1.5}$Se$_2$ is a quasi-two-dimensional collinear antiferromagnetic semiconductor with an energy gap of 94 meV, in agreement with experimental measurements. This antiferromagnetic order is driven by the Se-bridged antiferromagnetic superexchange interactions between Fe moments. Similarly, we find that crystals AFe$_{1.5}$Se$_2$ (A=K, Rb, or Cs) are also antiferromagnetic semiconductors but with a zero-gap semiconducting state or semimetallic state nearly degenerated with the ground states. Thus rich physical properties and phase diagrams are expected.

cond-mat.mtrl-sci↗
arXiv2011

Continuous quantum phase transition between two topologically distinct valence bond solid states associated with the same spin value

We propose a simple one-dimensional spin-2 Hamiltonian, which exhibits two topologically distinct valence bond solid states in different exactly solvable limits. We then construct the phase diagram and study the quantum phase transition between these states using the infinite time evolving block decimation algorithms. From the scaling relation between the entanglement entropy and correlation length, we find that the central charge for the underlying critical conformal field theory is $c=2$.

cond-mat.str-el↗
arXiv2010

Electronic and magnetic structures of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl)

By the first-principles electronic structure calculations, we find that the ground state of ternary iron selenides AFe$_2$Se$_2$ (A=K, Cs, or Tl) is in a bi-collinear antiferromagnetic order, in which the Fe local moments ($\sim2.8μ_B$) align ferromagnetically along a diagonal direction and antiferromagnetically along the other diagonal direction on the Fe-Fe square lattice. This bi-collinear antiferromagnetic order results from the interplay among the nearest, the next nearest, and the next next nearest neighbor superexchange interactions, mediated by Se $4p$-orbitals.

cond-mat.mtrl-sci↗
arXiv2010

Normal-State Hourglass Dispersion of the Spin Excitations in FeSe$_{x}$Te$_{1-x}$

We use cold neutron spectroscopy to study the low-energy spin excitations of superconducting (SC) FeSe$_{0.4}$Te$_{0.6}$ and essentially non-superconducting (NSC) FeSe$_{0.45}$Te$_{0.55}$. In contrast to BaFe$_{2-x}$(Co,Ni)$_{x}$As$_2$, where the low-energy spin excitations are commensurate both in the SC and normal state, the normal-state spin excitations in SC FeSe$_{0.4}$Te$_{0.6}$ are incommensurate and show an hourglass dispersion near the resonance energy. Since similar hourglass dispersion is also found in the NSC FeSe$_{0.45}$Te$_{0.55}$, we argue that the observed incommensurate spin excitations in FeSe$_{1-x}$Te$_{x}$ are not directly associated with superconductivity. Instead, the results can be understood within a picture of Fermi surface nesting assuming extremely low Fermi velocities and spin-orbital coupling.

cond-mat.supr-con↗
arXiv2010

Pnicogen-bridged antiferromagnetic superexchange interactions in iron pnictides

The first-principles electronic structure calculations made substantial contribution to study of high $T_c$ iron-pnictide superconductors. By the calculations, LaFeAsO was first predicted to be an antiferromagnetic semimetal, and the novel bi-collinear antiferromagnetic order was predicted for $α$-FeTe. Moreover, based on the calculations the underlying mechanism was proposed to be Arsenic-bridged antiferromagnetic superexchange interaction between the next-nearest neighbor Fe moments. In this article, this physical picture is further presented and discussed in association with the elaborate first-principles calculations on LaFePO. The further discussion of origin of the magnetism in iron-pnictides and in connection with superconductivity is presented as well.

cond-mat.mtrl-sci↗
arXiv2010

Anisotropic Neutron Spin Resonance in Superconducting BaFe$_{1.9}$Ni$_{0.1}$As$_2$

We use polarized inelastic neutron scattering to show that the neutron spin resonance below $T_c$ in superconducting BaFe$_{1.9}$Ni$_{0.1}$As$_2$ ($T_c=20$ K) is purely magnetic in origin. Our analysis further reveals that the resonance peak near 7~meV only occurs for the planar response. This challenges the common perception that the spin resonance in the pnictides is an isotropic triplet excited state of the singlet Cooper pairs, as our results imply that only the $S_{001}=\pm1$ components of the triplet are involved.

cond-mat.supr-con↗
arXiv2010

Electronic structures of ternary iron arsenides AFe$_2$As$_2$ (A=Ba, Ca, or Sr)

We have studied the electronic and magnetic structures of the ternary iron arsenides AFe$_2$As$_2$ (A = Ba, Ca, or Sr) using the first-principles density functional theory. The ground states of these compounds are in a collinear antiferromagnetic order, resulting from the interplay between the nearest and the next-nearest neighbor superexchange antiferromagnetic interactions bridged by As $4p$ orbitals. The correction from the spin-orbit interaction to the band structure is small. The pressure can reduce dramatically the magnetic moment and diminish the collinear antiferromagnetic order. Based on the calculations, we propose that the low energy dynamics of these materials is described effectively by a $t-J_H-J_1-J_2$-type model.

cond-mat.mtrl-sci↗
arXiv2009

Atomic and electronic structures of ternary iron arsenides $A$Fe$_2$As$_2$(001) surfaces ($A$=Ba, Sr, or Ca)

By the first-principles electronic structure calculations, we find that energetically the most favorable cleaved $A$Fe$_2$As$_2$(001) surface ($A$=Ba, Sr, or Ca) is $A$-terminated with a $(\sqrt{2}\times \sqrt{2})R45^{\circ}$ or $(1\times 2)$ order. The $(1\times 2)$ ordered structure yields a $(1\times 2)$ dimerized STM image, in agreement with the experimental observation. The $A$ atoms are found to diffuse on the surface with a small energy barrier so that the cleaving process may destroy the $A$ atoms ordering. At the very low temperatures this may result in an As-terminated surface with the $A$ atoms in randomly assembling. The As-terminated BaFe$_2$As$_2$ surface in orthorhombic phase is $(\sqrt{2}\times\sqrt{2})R45^{\circ}$ buckled, giving rise to a switchable $(\sqrt{2}\times \sqrt{2})R45^{\circ}$ STM pattern upon varying the applied bias. No any reconstruction is found for the other As-terminated surfaces. There are surface states crossing or nearby the Fermi energy in the As-terminated and $(1\times 2)$ $A$-terminated surfaces. A unified physical picture is thus established to help understand the cleaved $A$Fe$_2$As$_2$(001) surfaces.

cond-mat.mtrl-sci↗
arXiv2009

Exact solutions of a class of S=1 quantum Ising spin models

We propose a hole decomposition scheme to exactly solve a class of spin-1 quantum Ising models with transverse or longitudinal single-ion anisotropy. In this scheme, the spin-1 model is mapped onto a family of the $S=1/2$ transverse Ising models, characterized by the total number of holes. A recursion formula is derived for the partition function based on the reduced $S=1/2$ Ising model. This simplifies greatly the summation over all the hole configurations. It allows the thermodynamic quantities to be rigorously determined in the thermodynamic limit. The ground state phase diagram is determined for both the uniform and dimerized spin chains. The corresponding thermodynamic properties are calculated and discussed.

cond-mat.str-el↗
arXiv2009

Topologically distinct classes of valence bond solid states with their parent Hamiltonians

We introduce a general method to construct one-dimensional translationally invariant valence bond solid states with a built-in Lie group $G$ and derive their matrix product representations. The general strategies to find their parent Hamiltonians are provided so that the valence bond solid states are their unique ground states. For quantum integer spin-$S$ chains, we discuss two topologically distinct classes of valence bond solid states: One consists of two virtual SU(2) spin-$J$ variables in each site and another is formed by using two $SO(2S+1)$ spinors. Among them, a new spin-1 fermionic valence bond solid state, its parent Hamiltonian, and its properties are discussed in detail. Moreover, two types of valence bond solid states with SO(5) symmetry are further generalized and their respective properties are analyzed as well.

cond-mat.str-el↗
arXiv2009

Maximized string order parameters in the valence bond solid states of quantum integer spin chains

We propose a set of maximized string order parameters to describe the hidden topological order in the valence bond solid states of quantum integer spin-S chains. These optimized string order parameters involve spin-twist angles corresponding to $Z_{S+1}$ rotations around $z$ or $x$-axes, suggesting a hidden $Z_{S+1}\times Z_{S+1}$ symmetry. Our results also suggest that a local triplet excitation in the valence bond solid states carries a $Z_{S+1}$ topological charge measured by these maximized string order parameters.

cond-mat.str-el↗
arXiv2009

Density matrix renormalization group study of a quantum impurity model with Landau-Zener time-dependent Hamiltonian

We use the adaptive time-dependent density matrix renormalization group method (t-DMRG) to study the nonequilibrium dynamics of a benchmark quantum impurity system which has a time-dependent Hamiltonian. This model is a resonant-level model, obtained by a mapping from a certain Ohmic spin-boson model describing the dissipative Landau-Zener transition. We map the resonant-level model onto a Wilson chain, then calculate the time-dependent occupation $n_d(t)$ of the resonant level. We compare t-DMRG results with exact results at zero temperature and find very good agreement. We also give a physical interpretation of the numerical results.

cond-mat.str-el↗