arXiv subjects

Xun-Wang Yan

Publications and source records attributed to Xun-Wang Yan.

At least 37 records · Page 2Linked to original sources

arXiv2021

Phonon-mediated high-temperature superconductivity in ternary borohydride KB$_2$H$_8$ around 12 GPa

Discovery of high-temperature superconductivity in hydrogen-rich compounds has fuelled the enthusiasm for finding materials with more promising superconducting properties among hydrides. However, the ultrahigh pressure needed to synthesize and maintain high-temperature hydrogen-rich superconductors hinders the experimental investigation of these materials. For practical applications, it is also highly desired to find more hydrogen-rich materials that superconduct at high temperatures but under relatively lower pressures. Based on first-principles density functional theory, we calculate the electronic and phonon band structures for a ternary borohydride formed by intercalating BH$_4$ tetrahedrons into a face-centered-cubic potassium lattice, KB$_2$H$_8$. Remarkably, we find that this material is dynamically stable and one of its $sp^3$-hybridized $σ$-bonding bands is metallized (i.e. partially filled) above a moderate high pressure. This metallized $σ$-bonding band couples strongly with phonons, giving rise to a strong superconducting pairing potential. By solving the anisotropic Eliashberg equations, we predict that the superconducting transition temperature of this compound is 134-146 K around 12 GPa.

cond-mat.supr-con↗

arXiv2019

Strong coupling superconductivity in trilayer film LiB$_2$C$_2$

Coupling between $σ$-bonding electrons and phonons is generally very strong. To metallize $σ$-electrons provides a promising route to hunt for new high-T$_c$ superconductors. Based on this picture and first-principles density functional calculation with Wannier interpolation for electronic structure and lattice dynamics, we predict that trilayer film LiB$_2$C$_2$ is a good candidate to realize this kind of high-T$_c$ superconductivity. By solving the anisotropic Eliashberg equations, we find that free-standing trilayer LiB$_2$C$_2$ is a phonon-mediated superconductor with T$_c$ exceeding the liquid-nitrogen temperature at ambient pressure. The transition temperature can be further raised to 125 K by applying a biaxial tensile strain.

cond-mat.supr-con↗

arXiv2019

Electron-phonon coupling in a honeycomb borophene grown on Al(111) surface

Recently, a honeycomb borophene was reported to grow successfully on Al(111) surface. Since the metallic $σ$-bonding bands of honeycomb boron sheet play a crucial role in the 39 K superconductivity of MgB$_2$, it is physically interesting to examine whether similar property exists in this material. We have calculated the electronic structures and the electron-phonon coupling for honeycomb borophene by explicitly considering the substrate effect using first-principles density functional theory in conjunction with the Wannier interpolation technique. We find that the $sp^2$-hybridized $σ$-bonding bands of honeycomb borophene are metallized due to moderate charge transfer from the Al substrate, similar as in MgB$_2$. However, the electron-phonon coupling in honeycomb borophene is much weaker than in MgB$_2$ due to the hardening of the bond-stretching boron phonon modes and the reduction of phonon density of states. Nevertheless, the interlayer coupling between Al-associated phonons and electrons in borophene is strong. Based on this observation, we predict that a 6.5 K superconducting transition can be observed in a free-standing borophene decorated by a single Al layer, namely monolayer AlB$_2$. Accordingly, similar superconducting transition temperature could be expected in honeycomb borophene on Al(111).

cond-mat.supr-con↗

arXiv2019

Strong Electronic Correlation Originates from the Synergistic Effect of Large Moiré Cell and Strong Interlayer Coupling in Twisted Graphene Bilayer

By using the first-principles method based on density of functional theory, we study the electronic properties of twisted bilayer graphene with some specific twist angles and interlayer spacings. With the decrease of the twist angle(the unit cell becomes larger), the energy band becomes narrower and Coulomb repulsion increases, leading to the enhancement of electronic correlation; On the other hand, as the interlayer spacing decreases and the interlayer coupling becomes stronger, the correlation becomes stronger. By tuning the interlayer coupling, we can realize the strongly correlated state with the band width less than 0.01 eV in medium-sized Moiré cell of twisted bilayer graphene. These results demonstrate that the strength of electronic correlation in twisted bilayer graphene is closely related to two factors: the size of unit cell and the distance between layers. Consequently, a conclusion can be drawn that the strong electronic correlation in twisted bilayer graphene originates from the synergistic effect of the large size of Moiré cell and strong interlayer coupling on its electronic structure.

cond-mat.mes-hall↗

arXiv2019

Tuning the electronic and magnetic properties of metal-doped phenanthrene by codoping method

By first principles method, we have determined the geometric configuration of K/Ba-codoped phenanthrene based on the formation energy calculations, and systematically investigated its electronic and magnetic properties. There are two bands crossing Fermi energy which mainly result from the LUMO+1 orbitals of two phenanthrene molecules in a unit cell, and the cylinder-like Fermi surface along the $Γ$-Z direction reflects the two-dimension character of metallic conduction of K/Ba-codoped phenanthrene. Compared to K-doped phenanthrene, K/Ba-codoping can donate more electrons to molecule to modify the electronic structure, while the intercalation of dopants does not result in the large distortion of molecule. (KBa)$_1$phenanthrene is a magnetic metal with the spin moment of 0.32 $μ_B$ per each molecule, and unexpectedly, the spins gather in one edge of molecule rather than a uniform distribution on the whole molecule. Our results demonstrate that codoping of monovalent and bivalent metals is an effective approach to modulate the electronic properties of metal-doped hydrocarbons.

cond-mat.supr-con↗

arXiv2018

Stable structural phase of potassium-doped p-terphenyl and its semiconducting state

The potassium-doped p-terphenyl compounds were synthesized in recent experiments and the superconductivity with high transition temperatures were reported, but the atomic structure of potassium-doped p-terphenyl is unclear. In this paper, we studied the structural and electronic properties of potassium-doped p-terphenyl with various doping levels by the first-principles simulation. We first find out the low energy position of K atom in intralayer interstitial space of the molecular layer, then examine whether two rows of K atoms can be accommodated in this one space, at last the effect of the interlayer arrangement between adjacent two molecular layers on total energy is taken into account. Our results show that the doped K atoms prefer to stay at the bridge site of single C-C bond connected two phenyls instead of locating at the site above the phenyl ring, distinct from the situation of K-doped picene and phenanthrene. Among the possible structural phases of Kx-p-terphenyl, the K2-p-terphenyl phase with P212121 group symmetry is determined to be most appropriate, which is different from the one in recent report. The stable K 2 -p-terphenyl phase is semiconducting with an energy gap of 0.3 eV and the bands from the lowest unoccupied molecular orbitals are just fully filled by the electrons transferred from K atoms.

cond-mat.supr-con↗

arXiv2018

Electron-phonon coupling and superconductivity in LiB$_{1+x}$C$_{1-x}$

By means of the first-principles density-functional theory calculation and Wannier interpolation, electron-phonon coupling and superconductivity are systematically explored for boron-doped LiBC (i.e. LiB$_{1+x}$C$_{1-x}$), with $x$ between 0.1 and 0.9. Hole doping introduced by boron atoms is treated through virtual-crystal approximation. For the investigated doping concentrations, our calculations show the optimal doping concentration corresponds to 0.8. By solving the anisotropic Eliashberg equations, we find that LiB$_{1.8}$C$_{0.2}$ is a two-gap superconductor, whose superconducting transition temperature, T$_c$, may exceed the experimentally observed value of MgB$_2$. Similar to MgB$_2$, the two-dimensional bond-stretching $E_{2g}$ phonon modes along $Γ$-$A$ line have the largest contribution to electron-phonon coupling. More importantly, we find that the first two acoustic phonon modes $B_1$ and $A_1$ around the midpoint of $K$-$Γ$ line play a vital role for the rise of T$_c$ in LiB$_{1.8}$C$_{0.2}$. The origin of strong couplings in $B_1$ and $A_1$ modes can be attributed to enhanced electron-phonon coupling matrix elements and softened phonons. It is revealed that all these phonon modes couple strongly with $σ$-bonding electronic states.

cond-mat.supr-con↗

arXiv2018

Superconductivity in electron-doped arsenene

Based on the first-principles density functional theory electronic structure calculation, we investigate the possible phonon-mediated superconductivity in arsenene, a two-dimensional buckled arsenic atomic sheet, under electron doping. We find that the strong superconducting pairing interaction results mainly from the $p_z$-like electrons of arsenic atoms and the $A_1$ phonon mode around the $K$ point, and the superconducting transition temperature can be as high as 30.8 K in the arsenene with 0.2 doped electrons per unit cell and 12\% applied biaxial tensile strain. This transition temperature is about ten times higher than that in the bulk arsenic under high pressure. It is also the highest transition temperature that is predicted for electron-doped two-dimensional elemental superconductors, including graphene, silicene, phosphorene, and borophene.

cond-mat.supr-con↗

arXiv2017

Pair-checkerboard antiferromagnetic order in $β$-Fe$_4$Se$_5$ with $\sqrt{5}\times\sqrt{5}$ ordered Fe vacancies

The electronic structure of recently discovered $β$-Fe$_4$Se$_5$ with $\sqrt{5} \times \sqrt{5}$ ordered Fe vacancies is calculated using first-principles density functional theory. We find that the ground state is an antiferromagnetic (AFM) insulator in agreement with the experimental observation. In K$_2$Fe$_4$Se$_5$, it is known that the ground state is $\sqrt{5} \times \sqrt{5}$-blocked-checkerboard AFM ordered. But for this material, we find that the ground state is $\sqrt{5} \times \sqrt{5}$-pair-checkerboard AFM ordered, in which the intrablock four Fe spins exhibit the collinear AFM order and the interblock spins on any two nearest-neighboring sites are antiparallel aligned. This state is about 130 meV/Fe lower in energy than the $\sqrt{5} \times \sqrt{5}$-blocked-checkerboard AFM one. Electron doping can lower the energy of the $\sqrt{5} \times \sqrt{5}$-blocked-checkerboard AFM state and introduce a transition between these two states, suggesting that there is strong AFM fluctuation in FeSe-based materials upon doping. This provides a unified picture to understand the AFM orders in $β$-Fe$_4$Se$_5$ and in alkali-metal intercalated FeSe materials.

cond-mat.supr-con↗

arXiv2016

Prediction of phonon-mediated superconductivity in borophene

Superconductivity in two-dimensional compounds is widely concerned, not only due to its application in constructing nano-superconducting devices, but also for the general scientific interests. Very recently, borophene (two-dimensional boron sheet) has been successfully grown on the Ag(111) surface, through direct evaporation of a pure boron source. The experiment unveiled two types of borophene structures, namely $β_{12}$ and $χ_3$. Herein, we employed density-functional first-principles calculations to investigate the electron-phonon coupling and superconductivity in both structures of borophene. The band structures of $β_{12}$ and $χ_3$ borophenes exhibit inherent metallicity. We found electron-phonon coupling constants in the two compounds are larger than that in MgB$_2$. The superconducting transition temperatures were determined to be 18.7 K and 24.7 K through McMillian-Allen-Dynes formula. These temperatures are much higher than theoretically predicted 8.1 K and experimentally observed 7.4 K superconductivity in graphene. Our findings will enrich the nano-superconducting device applications and boron-related material science.

cond-mat.supr-con↗

arXiv2014

Identification of the crystal structures of two superconducting phases for potassium-doped picene

By the first principles calculations and X-ray diffraction simulations, we perform a systematic study of multiple superconducting phases of potassium-doped picene [Nature {\bf464} 76, 2010]. The combination of optimized lattice parameters, formation energy, and simulated X-ray diffraction spectra indicates that the superconducting phase with transition temperature (T$_c$) of 7 K corresponds to a charge doped K$_2$picene, which is semiconducting with a 0.1 eV energy gap, while the superconducting phase with T$_c$=18 K corresponds to a metallic K$_3$picene. The distinct crystal and electronic structures of K$_2$picene and K$_3$picene provide a reasonable explanation of two superconducting phases in potassium-doped picene.

cond-mat.supr-con↗

arXiv2014

Ba$_2$phenanthrene is the main component in the Ba-doped phenanthrene sample

We systematically investigate the crystal structure of Ba-doped phenanthrene with various Ba doping levels by the first principle calculation method combining with the X-ray diffraction (XRD) spectra simulation. The optimized lattice parameters and the simulated XRD spectra of Ba$_2$phenanthrene are in good agreement with the experiment ones, and the strength difference of a few of XRD peaks can be explained by the existence of undoped phenanthrene in the experimental sample. Although the stoichiometry ratio of Ba atom and phenanthrene molecule is 1.5:1, the simulated XRD spectra, space group symmetry and the optimized lattice parameters of Ba$_{1.5}$phenanthrene are not consistent to the measured values. The sample of Ba-doped phenanthrene is deduced to be the mixture of Ba$_2$phenanthrene and some amount of undoped phenanthrene, instead of uniform Ba$1.5$phenanthrene. Our calculations indicate that Ba$_2$phenanthrene is a semiconductor with a small energy gap less than 0.05 eV. Our findings provide the fundamental information of crystal structure and electronic properties of Ba-doped phenanthrene superconductor.

cond-mat.supr-con↗

arXiv2013

Van der Waals density functional study of the structural and electronic properties of La-doped phenanthrene

By the first principles calculations based on the van der Waals density functional theory, we study the crystal structures and electronic properties of La-doped phenanthrene. Two stable atomic geometries of La$_1$phenanthrene are obtained by relaxation of atomic positions from various initial structures. The structure-\uppercase\expandafter{\romannumeral1} is a metal with two energy bands crossing the Fermi level, while the structure-\uppercase\expandafter{\romannumeral2} displays a semiconducting state with an energy gap of 0.15 eV, which has an energy gain of 0.42 eV per unit cell compared to the structure-\uppercase\expandafter{\romannumeral1}. The most striking feature of La$_1$phenanthrene is that La $5d$ electrons make a significant contribution to the total density of state (DOS) around the Fermi level, which is distinct from potassium doped phenanthrene and picene. Our findings provide an important foundation for the understanding of superconductivity in La-doped phenanthrene.

cond-mat.supr-con↗

arXiv2013

Random site dilution properties of frustrated magnets on a hierarchical lattice

We present a method to analyze magnetic properties of frustrated Ising spin models on specific hierarchical lattices with random dilution. Disorder is induced by dilution and geometrical frustration rather than randomness in the internal couplings of the original Hamiltonian. The two-dimensional model presented here possesses a macroscopic entropy at zero temperature in the large size limit, very close to the Pauling estimate for spin-ice on pyrochlore lattice, and a crossover towards a paramagnetic phase. The disorder due to dilution is taken into account by considering a replicated version of the recursion equations between partition functions at different lattice sizes. An analysis at first order in replica number allows for a systematic reorganization of the disorder configurations, leading to a recurrence scheme. This method is numerically implemented to evaluate the thermodynamical quantities such as specific heat and susceptibility in an external field.

cond-mat.dis-nn↗

arXiv2012

Layered pnictide-oxide Na$_2$Ti$_2$Pn$_2$O (Pn=As, Sb): a paradigm for spin density waves

From the first-principles calculations, we have studied the electronic and magnetic structures of compound Na$_2$Ti$_2$Pn$_2$O (Pn = As or Sb). We find that in the ground state Na$_2$Ti$_2$As$_2$O is a blocked checkerboard antiferromagnetic semiconductor with a small band gap of about 0.15 eV, in contrast, Na$_2$Ti$_2$Sb$_2$O is a bi-collinear antiferromagnetic semimetal, both with a small moment of about 0.5$μ_B$ around each Ti atom. We show that there is a strong Fermi surface nesting in Na$_2$Ti$_2$Pn$_2$O. And we verify that the blocked checkerboard and bi-collinear antiferromagnetic states both are the spin density waves induced by the Fermi surface nesting. A tetramer structural distortion is found in company with the formation of a blocked checkerboard antiferromagnetic order, in good agreement with the experimentally observed commensurate structural distortion but with space group symmetry retained after the anomaly happening. Further analysis and discussion in connection with experimental observations are given as well.

cond-mat.supr-con↗

arXiv2012

Effect of the Wyckoff position of K atom on the crystal structure and electronic properties of KFe$_2$Se$_2$ compound

By the first-principle electronic structure calculations, we study the effect of Wyckoff position of K atom on the crystal and electronic structures of KFe$_2$Se$_2$ compound.When the K atoms take up the Wyckoff position $2a$, $2b$ or $4c$ (the related structure of KFe$_2$Se$_2$ is called as Struc-2a, Struc-2b or Struc-4c), the calculated lattice constant $c$ is in the range of 13.5$\sim$14.5 Å, 15.5$\sim$16.7 Å or 18.6$\sim$19.1 Å.Three concentric cylinder-like Fermi surfaces emerge around $Γ$-Z in Brillouin Zone for the Struc-2b in nonmagnetic state, different from the Struc-2a and Struc-4c.The Fe-Se-Fe angle is 107.8$^\circ$, 108.8$^\circ$ or 110.7$^\circ$ in the collinear anti-ferromagnetic state and the superexchange interaction $J_2$ between two next neighbor Fe moments is 13.08 meV/S$^2$, 20.75 meV/S$^2$ or 11.86 meV/S$^2$ in Struct-2a, Struc-2b or Struc-4c structure respectively.The Struc-2b and Struc-4c have a good correspondence to the newly discovered superconducting phases with T$_c$=40 K and T$_c$=30 K in KFe$_2$Se$_2$.Our findings provide a reasonable approach to understand the existence of multiple superconducting phases in alkali metal intercalated FeSe superconductor.

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

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↗