Lixin He - Department of Physics and Astronomy, Rutgers University

Lixin He
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Lixin He
Department of Physics and Astronomy, Rutgers University
United States

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Physics - Materials Science (35)
Quantum Physics (10)
Physics - Strongly Correlated Electrons (10)
Physics - Mesoscopic Systems and Quantum Hall Effect (5)
Physics - Atomic Physics (4)
Physics - Other (1)
Physics - Computational Physics (1)
Physics - Soft Condensed Matter (1)
Physics - Atomic and Molecular Clusters (1)
Physics - Optics (1)

Publications Authored By Lixin He

High harmonic generation in the interaction of femtosecond lasers with atoms and molecules opens the path to molecular orbital tomography and to probe the electronic dynamics with attosecond-{\AA}ngstr\"{o}m resolutions. Molecular orbital tomography requires both the amplitude and phase of the high harmonics. Yet the measurement of phases requires sophisticated techniques and represents formidable challenges at present. Read More

A photon channel perspective on high harmonic generation (HHG) is proposed by using a nonperturbative full quantum theory. It is shown that the HHG yield can be expressed as a sum of the contribution of all the photon channels. From this perspective, the contribution of a specific photon channel follows a brief analytical formula and the competition between the channels is well interpreted. Read More

We investigate the phase diagrams of the effective spin models derived from Fermi-Hubbard and Bose-Hubbard models with Rashba spin-orbit coupling, using string bond states, one of the quantum tensor network states methods. We focus on the role of quantum fluctuation effect in stabilizing the exotic spin phases in these models. For boson systems, and when the ratio between inter-particle and intra-particle interaction $\lambda > 1$, the out-of-plane ferromagnetic (FM) and antiferromagnetic (AFM) phases obtained from quantum simulations are the same to those obtained from classic model. Read More

Understanding the retention of hydrogen isotopes in liquid metals, such as lithium and tin, is of great importance in designing a liquid plasma-facing component in fusion reactors. However, experimental diffusivity data of hydrogen isotopes in liquid metals are still limited or controversial. We employ first-principles molecular dynamics simulations to predict diffusion coefficients of deuterium in liquid tin at temperatures ranging from 573 to 1673 K. Read More

Yttrium Iron Garnet is the ubiquitous magnetic insulator used for studying pure spin currents. The exchange constants reported in the literature vary considerably between different experiments and fitting procedures. Here we calculate them from first-principles. Read More

By applying Wannier-based extended Kugel-Khomskii model, we carry out first-principles calculations and electronic structure analysis to understand the spin-phonon coupling effect in transition-metal perovskites. We demonstrate the successful application of our approach to SrMnO$_3$ and BiFeO$_3$. We show that both the electron orbitals under crystal field splitting and the electronic configuration should be taken into account in order to understand the large variances of spin-phonon coupling effects among various phonon modes as well as in different materials. Read More

The projected entangled pair states (PEPS) methods have been proved to be powerful tools to solve the strongly correlated quantum many-body problems in two-dimension. However, due to the high computational scaling with the virtual bond dimension $D$, in a practical application PEPS are often limited to rather small bond dimensions, which may not be large enough for some highly entangled systems, for instance, the frustrated systems. The optimization of the ground state using time evolution method with simple update scheme may go to a larger bond dimension. Read More

By using a state of art tensor network state method, we study the ground-state phase diagram of an extended Bose-Hubbard model on square lattice with frustrated next-nearest neighboring tunneling. In the hardcore limit, tunneling frustration stabilizes a peculiar half supersolid (HSS) phase with a SS sublattice and an empty-occupied sublattice away from half filling. A new phase separation regime composes of the HSS and superfluid phases is also identified. Read More

We report the first experimental observation of frequency shift in high order harmonic generation (HHG) from isotopic molecules H2 and D2 . It is found that harmonics generated from the isotopic molecules exhibit obvious spectral red shift with respect to those from Ar atom. The red shift is further demonstrated to arise from the laser-driven nuclear motion in isotopic molecules. Read More

The electronic structure and magnetic properties of the strongly correlated material La$_2$O$_3$Fe$_2$Se$_2$ are studied by using both the density function theory plus $U$ (DFT+$U$) method and the DFT plus Gutzwiller (DFT+G) variational method. The ground-state magnetic structure of this material obtained with DFT+$U$ is consistent with recent experiments, but its band gap is significantly overestimated by DFT+$U$, even with a small Hubbard $U$ value. In contrast, the DFT+G method yields a band gap of 0. Read More

The electronic and structural properties of Li$B$O$_3$ ($B$=V, Nb, Ta, Os) are investigated via first-principles methods. We show that Li$B$O$_3$ belong to the recently proposed hyperferroelectrics, i.e. Read More

We present a first-principles computer code package (ABACUS) that is based on density functional theory and numerical atomic basis sets. Theoretical foundations and numerical techniques used in the code are described, with focus on the accuracy and transferability of the hierarchical atomic basis sets as generated using a scheme proposed by Chen, Guo and He [J. Phys. Read More

We experimentally disentangle the contributions of different quantum paths in high-order harmonic generation (HHG) from the spectrally and spatially resolved harmonic spectra. By adjusting the laser intensity and focusing position, we simultaneously observe the spectrum splitting, frequency shift and intensity-dependent modulation of harmonic yields both for the short and long paths. Based on the simulations, we discriminate the physical mechanisms of the intensity-dependent modulation of HHG due to the quantum path interference and macroscopic interference effects. Read More

The non-Markovianity is a prominent concept of the dynamics of the open quantum systems, which is of fundamental importance in quantum mechanics and quantum information. Despite of lots of efforts, the experimentally measuring of non-Markovianity of an open system is still limited to very small systems. Presently, it is still impossible to experimentally quantify the non-Markovianity of high dimension systems with the widely used Breuer-Laine-Piilo (BLP) trace distance measure. Read More

Biexciton cascade process in self-assembled quantum dots (QDs) provides an ideal system for deterministic entangled photon pair source, which is essential in quantum information science. The entangled photon pairs have recently be realized in experiments after eliminating the FSS of exciton using a number of different methods. However, so far the QDs entangled photon sources are not scalable, because the wavelengths of the QDs are different from dot to dot. Read More

We investigate the electric field tuning of the phonon-assisted hole spin relaxation in single self-assembled In$_{1-x}$Ga$_{x}$As/GaAs quantum dots, using an atomistic empirical pseudopotential method. We find that the electric field along the growth direction can tune the hole spin relaxation time for more than one order of magnitude. The electric field can prolong or shorten the hole spin lifetime and the tuning shows an asymmetry in terms of the field direction. Read More

The tensor network states (TNS) methods combined with Monte Carlo (MC) techniques have been proved a powerful algorithm for simulating quantum many-body systems. However, because the ground state energy is a highly non-linear function of the tensors, it is easy to get stuck in local minima when optimizing the TNS of the simulated physical systems. To overcome this difficulty, we introduce a replica-exchange molecular dynamics optimization algorithm to obtain the TNS ground state, based on the MC sampling techniques, by mapping the energy function of the TNS to that of a classical dynamical system. Read More

We have investigated the magnetic structure and ferroelectricity in RbFe(MoO$_4$)$_2$ via first-principles calculations. Phenomenological analyses have shown that ferroelectricity may arise due to both the triangular chirality of the magnetic structure, and through coupling between the magnetic helicity and the ferroaxial structural distortion. Indeed, it was recently proposed that the structural distortion plays a key role in stabilising the chiral magnetic structure itself. Read More

We derive analytically the change of exciton fine structure splitting (FSS) under the external stresses in the self-assembled InAs/GaAs quantum dots using the Bir-Pikus model. We find that the FSS change is mainly due to the strain induced valence bands mixing and valence-conduction band coupling. The exciton polarization angle under strain are determined by the argument of the electron-hole off-diagonal exchange integrals. Read More

Using combined theoretical and experimental approaches, we studied the structural and electronic origin of the magnetic structure in hexagonal LuFeO$_3$. Besides showing the strong exchange coupling that is consistent with the high magnetic ordering temperature, the previously observed spin reorientation transition is explained by the theoretically calculated magnetic phase diagram. The structural origin of this spin reorientation that is responsible for the appearance of spontaneous magnetization, is identified by theory and verified by x-ray diffraction and absorption experiments. Read More

We calculate the acoustic phonon-assisted exciton spin relaxation in single self-assembled In$_{1-x}$Ga$_x$As/GaAs quantum dots using an atomic empirical pseudopotential method. We show that the transition from bright to dark exciton states is induced by Coulomb correlation effects. The exciton spin relaxation time obtained from sophisticated configuration interaction calculations is approximately 15--55 $\mu$s in pure InAs/GaAs QDs and even longer in alloy dots. Read More

We demonstrate that the exciton and biexciton emission energies as well as exciton fine structure splitting (FSS) in single (In,Ga)As/GaAs quantum dots (QDs) can be efficiently tuned using hydrostatic pressure in situ in an optical cryostat at up to 4.4 GPa. The maximum exciton emission energy shift was up to 380 meV, and the FSS was up to 180 $\mu$eV. Read More

The structural instabilities of ATcO$_3$(A= Ca, Sr, Ba) are investigated by first-principles calculations. In addiction to the large octahedral rotation instability, a weak ferroelectric tendency is identified in CaTcO$_3$. We show that the ferroelectricity in CaTcO$_3$ can be recovered by interface engineering based on CaTcO$_3$/BaTcO$_3$ superlattices, where the octahedral rotation is largely suppressed. Read More

Recently developed tensor network methods demonstrate great potential for addressing the quantum many-body problem, by constructing variational spaces with polynomially, instead of exponentially, scaled parameters. Constructing such an efficient tensor network, and thus the variational space, is a subtle problem and the main obstacle of the method. We demonstrate the necessity of size consistency in tensor network methods for their success in addressing the quantum many-body problem. Read More

We present design techniques of special optical lattices that allow quantum simulation of spin frustration in two-dimensional systems. By carefully overlaying optical lattices with different periods and orientations, we are able to adjust the ratio between the nearest-neighbor and next-nearest-neighbor interaction strengths in a square spin lattice and realize frustration effects. We show that only laser beams of a single frequency is required, and the parameter space reachable in our design is broad enough to study the important phases in the $J_1$-$J_2$ frustrated Heisenberg model and checkerboard antiferromagnet model. Read More

Hexagonal LuFeO$_3$ films have been studied using x-ray absorption and optical spectroscopy. The crystal splittings of Fe$^{3+}$ are extracted as $E_{e'}-E_{e"}$=0.7 eV and $E_{a_1'}-E_{e'}$=0. Read More

Eliminating the fine structure splitting (FSS) of excitons in self-assembled quantum dots (QDs) is essential to the generation of high quality entangled photon pairs. It has been shown that the FSS has a lower bound under uniaxial stress. In this letter, we show that the FSS of excitons in a general self-assembled InGaAs/GaAs QD can be fully suppressed via combined stresses along the [110] and [010] directions. Read More

We develop a temperature dependent empirical pseudopotential theory to study the electronic and optical properties of self-assembled quantum dots (QDs) at finite temperature. The theory takes the effects of both lattice expansion and lattice vibration into account. We apply the theory to the InAs/GaAs QDs. Read More

We describe how to apply the recently developed pole expansion and selected inversion (PEXSI) technique to Kohn-Sham density function theory (DFT) electronic structure calculations that are based on atomic orbital discretization. We give analytic expressions for evaluating the charge density, the total energy, the Helmholtz free energy and the atomic forces (including both the Hellman-Feynman force and the Pulay force) without using the eigenvalues and eigenvectors of the Kohn-Sham Hamiltonian. We also show how to update the chemical potential without using Kohn-Sham eigenvalues. Read More

Cupric oxide is a unique magnetic ferroelectric material with a transition temperature significantly higher than the boiling point of liquid nitrogen. However, the mechanism of high-T$_c$ multiferroicity in CuO remains puzzling. In this paper, we clarify the mechanism of high-T$_c$ multiferroicity in CuO, using combined first-principles calculations and an effective Hamiltonian model. Read More

The electric and magnetic properties of (BaTiO$_3$)$_n$/(CaMnO$_3$)$_n$ short-period superlattices are studied by the first-principles calculations. The local electric polarizations in the CaMnO$_3$ layers are significant, comparable to that in the BaTiO$_3$ layers. Remarkably, the electric polarization is almost doubled when the spin configuration changes from antiferromagnetic to ferromagnetic in the superlattices, indicating a giant magnetoelectric coupling. Read More

We investigate the electromagnon in magnetoferroelectrics RMn$_2$O$_5$ using combined molecular-spin dynamics simulations. We identify the origin of the electromagnon modes observed in the optical spectra and reproduce the most salient features of the electromagnon in these compounds. We find that the electromagnon frequencies are very sensitive to the magnetic wave vector along the $a$ direction. Read More

We present an efficient scheme for accurate electronic structure interpolations based on the systematically improvable optimized atomic orbitals. The atomic orbitals are generated by minimizing the spillage value between the atomic basis calculations and the converged plane wave basis calculations on some coarse $k$-point grid. They are then used to calculate the band structure of the full Brillouin zone using the linear combination of atomic orbitals (LCAO) algorithms. Read More

We derive a general relation between the fine structure splitting (FSS) and the exciton polarization angle of self-assembled quantum dots (QDs) under uniaxial stress. We show that the FSS lower bound under external stress can be predicted by the exciton polarization angle and FSS under zero stress. The critical stress can also be determined by monitoring the change in exciton polarization angle. Read More

We present full atomistic calculations of the spin-flip time (T$_{1}$) of electrons and holes mediated by acoustic phonons in self-assembled In$_{1-x}$Ga$_x$As/GaAs quantum dots at zero magnetic field. At low magnetic field, the first-order process is suppressed, and the second-order process becomes dominant. We find that the spin-phonon-interaction induced spin relaxation time is 40 - 80 s for electrons, and 1 - 20 ms for holes at 4. Read More

We present a comprehensive study of the optical properties of InAs/InP self-assembled quantum dots (QDs) using an empirical pseudopotential method and configuration interaction treatment of the many-particle effects. The results are compared to those of InAs/GaAs QDs. The main results are: (i) The alignment of emission lines of neutral exciton, charged exciton and biexciton in InAs/InP QDs is quite different from that in InAs/GaAs QDs. Read More

"Magnetic ferroelectric" has been found in a wide range of spiral magnets. However, these materials all suffer from low critical temperatures, which are usually below 40 K, due to strong spin frustration. Recently, CuO has been found to be multiferroic at much higher ordering temperature ($\sim$ 230K). Read More

We propose a unique scheme to construct fully optimized atomic basis sets for density-functional calculations. The shapes of the radial functions are optimized by minimizing the {\it spillage} of the wave functions between the atomic orbital calculations and the converged plane wave calculations for dimer systems. The quality of the bases can be systematically improved by increasing the size of the bases within the same framework. Read More

We demonstrate an efficient numerical method to calculate three-tangle of general mixed states. We construct a "energy function" (target function) for the three-tangle of the mixed state under certain constrains. The "energy function" (target function) is then optimized via a replica exchange Monte Carlo method. Read More

We investigate the phase diagrams of RMn$_2$O$_5$ via a first-principles effective-Hamiltonian method. We are able to reproduce the most important features of the complicated magnetic and ferroelectric phase transitions. The calculated polarization as a function of temperature agrees very well with experiments. Read More

The binding energies of trions ($X^+$, $X^-$) and biexciton (XX) in self-assembled semiconductor quantum dots (QDs) are very sensitive to the geometry and chemical composition of the QDs, and are random from dots to dots. However, in this letter, we show through analytical and numerical methods that the transition energies of the exciton complexes in self-assembled quantum dots and rings follow a simple and robust rule, i.e. Read More

The lattice dynamic properties and spin-phonon coupling in DyMn$_2$O$_5$ are studied by using the density-functional theory. The calculated phonon frequencies are in very good agreement with experiments. We then compare the phonon modes calculated from different spin configurations. Read More

To generate entangled photon pairs via quantum dots (QDs), the exciton fine structure splitting (FSS) must be comparable to the exciton homogeneous line width. Yet in the (In,Ga)As/GaAs QD, the intrinsic FSS is about a few tens $\mu$eV. To achieve photon entanglement, it is necessary to Cherry-pick a sample with extremely small FSS from a large number of samples, or to apply strong in-plane magnetic field. Read More

Using a single-particle atomistic pseudopotential method followed by a many-particle configuration interaction method, we investigate the geometry, electronic structure and optical transitions of a self-assembled InAs/GaAs quantum ring (QR), changing its shape continously from a lens-shaped quantum dot (QD) to a nearly one dimensional ring. We find that the biaxial strain in the ring is strongly asymmetric in the plane perpendicular to the QR growth direction, leading to giant optical anisotropy. Read More

The structural, electronic and lattice dielectric properties of multiferroic TbMn$_2$O$_5$ are investigated using density functional theory within the generalized gradient approximation (GGA). We use collinear spin approximations and ignore the spin-orbit coupling. The calculated structural parameters are in excellent agreement with the experiments. Read More

We investigate the electronic structure of the InAs/InP quantum dots using an atomistic pseudopotential method and compare them to those of the InAs/GaAs QDs. We show that even though the InAs/InP and InAs/GaAs dots have the same dot material, their electronic structure differ significantly in certain aspects, especially for holes: (i) The hole levels have a much larger energy spacing in the InAs/InP dots than in the InAs/GaAs dots of corresponding size. (ii) Furthermore, in contrast with the InAs/GaAs dots, where the sizeable hole $p$, $d$ intra-shell level splitting smashes the energy level shell structure, the InAs/InP QDs have a well defined energy level shell structure with small $p$, $d$ level splitting, for holes. Read More

Excitonic polaron is directly demonstrated for the first time in InAs/GaAs quantum dots with photoluminescence method. A new peak ($s'$) below the ground state of exciton ($s$) comes out as the temperature varies from 4.2 K to 285 K, and a huge anticrossing energy of 31 meV between $s'$ and $s$ is observed at 225 K, which can only be explained by the formation of excitonic polaron. Read More

The ground state structural, electronic and magnetic properties of multiferroic TbMn$_2$O$_5$ are investigated via first-principles calculations. We show that the ferroelectricity in TbMn$_2$O$_5$ is driven by the non-centrosymmetric magnetic ordering, without invoking the spin-orbit coupling and non-collinear spins. The {\it intrinsic} electric polarization in this compound is calculated to be 1187 $nC\cdot$ cm$^{-2}$, an order of magnitude larger than previously thought. Read More

The near-field scanning optical microscopy images of excitonic wavefunctions in self-assembled InAs/GaAs quantum dots are calculated using an empirical pseudopotential method, followed by the configuration interaction (CI) treatment of many-particle effects. We show the wavefunctions of neutral exciton $X^0$ of different polarizations, and compare them to those of the biexciton $XX$ and the charged excitons $X^+$ and $X^-$. We further show that the exciton $X(P_h \to S_e)$ transition which is forbidden in the far-field photoluminescence has comparable intensities to that of $X(S_h \to S_e)$ transition in the near-field photoluminescence . Read More

Using single-particle pseudopotential and many-particle configuration interaction methods, we compare various physical quantities of (In,Ga)As/GaAs quantum dot molecules (QDMs) made of dissimilar dots (heteropolar QDMs) with QDMs made of identical dots (homopolar QDMs). The calculations show that the electronic structures of hetero-QDMs and homo-QDMs differ significantly at large inter-dot distance. In particular (i) Unlike those of homo-QDMs, the single-particle molecular orbitals of hetero-QDMs convert to dot localized orbitals at large inter-dot distance. Read More