arXiv subjects

Zhong-Yi LU

Publications and source records attributed to Zhong-Yi LU.

7 recordsLinked to original sources

arXiv2013

Investigation of atomic and electronic structures of MgOFeSe studied by the first-principles calculations

In order to assist the search of new superconductors in iron selenide materials by intercalation, we calculate the crystal and electronic structures of MgOFeSe using the first-principles density functional theory. MgOFeSe is isotructural to the parent compound of iron pnictide superconductor LaOFeAs. In LaOFeAs, the anion O$^{2-}$ is located at the center of each LaO tetrahedra. But for MgOFeSe, we find that the crystal structure with the cation Mg$^{2+}$ as the tetrahedral center in the MgO layer is energetically more stable. The low energy band structures around the Fermi surfaces of MgOFeSe are contributed mainly by Fe 3$d$ orbitals. The ground state of MgOFeSe is collinearly antiferromagnetically ordered. The height of Se atoms above the Fe-Fe layer is about 1.38 Å, which is close to the height of As from the Fe-Fe layer in the iron pnictide superconductors with optimal superconducting transition temperatures.

cond-mat.supr-con↗

arXiv2012

Atomic and electronic structures of FeSe monolayer and bilayer thin films on SrTiO$_3$ (001): a first-principles study

By the first-principles electronic structure calculations, we have studied electronic structures of FeSe monolayer and bilayer thin films on SrTiO$_3$ (001) with SrO-termination or TiO$_2$ termination. We find that both FeSe monolayer and bilayer on either termination behave like a slightly doped semiconductor and a collinear antiferromagnetic order on Fe ions. There is no substantial charge transfer between the FeSe layers and the substrate. FeSe is adhered to the SrTiO$_3$ surface by a dipole-dipole interaction. The Fermi surface is mainly the contribution of Fe-3d orbitals. A valence band contributed mainly by the O-$2p$ orbitals in the TiO$_2$ layer is located slightly below the Fermi level, which can become conducting upon a small doping of holes.

cond-mat.supr-con↗

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

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↗

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↗

arXiv2008

Bi-collinear antiferromagnetic order in the tetragonal $α$-FeTe

By the first-principles electronic structure calculations, we find that the ground state of PbO-type tetragonal $α$-FeTe is in a bi-collinear antiferromagnetic state, in which the Fe local moments ($\sim2.5μ_B$) are ordered ferromagnetically along a diagonal direction and antiferromagnetically along the other diagonal direction on the Fe square lattice. This bi-collinear order results from the interplay among the nearest, next nearest, and next next nearest neighbor superexchange interactions $J_1$, $J_2$, and $J_3$, mediated by Te $5p$-band. In contrast, the ground state of $α$-FeSe is in the collinear antiferromagnetic order, similar as in LaFeAsO and BaFe$_2$As$_2$.

cond-mat.mtrl-sci↗

arXiv1993

The Haldane Energy Gap of A Doped Linear-Chain Heisenberg Antiferromagnet

Using the valence-bond-solid (VBS) approach and the Schwinger boson mean field approximation, we study the dependence of the Haldane gap of a spin-1 linear chain Heisenberg antiferromagnet on impurity doping with different spins. The impurity spins affect the singlet pairing order parameter $Δ$ and the constraint factor $λ$. As a result, the Haldane gap is reduced by a factor $ \sim n_i^{2/3}$, with $n_i$ as the impurity concentration, and eventually collapses at $n_i \sim 1/ξ$ with $ξ$ as the VBS correlation length. This theoretical prediction can be verified by neutron scattering experiments.

cond-mat↗