arXiv subjects

Lixin He

Publications and source records attributed to Lixin He.

At least 127 records · Page 7Linked to original sources

arXiv2011

Interface induced giant magnetoelectric coupling in multiferroic superlattices

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. This enhancement of the magnetoelectric coupling is due to the suppression of the antiferrodistortive mode in the CaMnO$_3$ layers at the interfaces.

cond-mat.mtrl-sci↗

arXiv2011

Molecular-spin dynamics study of electromagnons in multiferroic RMn$_2$O$_5$

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. We further investigate the electromagnon in magnetic field. Although the modes frequencies change significant under magnetic field, the static dielectric constant electromagnon does not change much in the magnetic field.

cond-mat.mtrl-sci↗

arXiv2011

Exciton polarization, fine structure splitting and quantum dot asymmetry under uniaxial stress

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. We confirm the theory by performing atomistic pseudopotential calculations for the InAs/GaAs QDs. The work provides a deep insight into the dots asymmetry and their optical properties, and a useful guide in selecting QDs with smallest FSS which are crucial in entangled photon sources applications.

cond-mat.mtrl-sci↗

arXiv2010

Electronic structure interpolation via atomic orbitals

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. We find that usually 16 -- 25 orbitals per atom can give an accuracy of about 10 meV compared to the full {\it ab initio} calculations. The current scheme has several advantages over the existing interpolation schemes. The scheme is easy to implement and robust which works equally well for metallic systems and systems with complex band structures. Furthermore, the atomic orbitals have much better transferability than the Shirley's basis and Wannier functions, which is very useful for the perturbation calculations.

cond-mat.mtrl-sci↗

arXiv2010

Atomistic theory of spin relaxation in self-assembled In$_{1-x}$Ga$_x$As/GaAs quantum dots at zero magnetic field

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 4.2 K. The calculated hole-spin relaxation times are in good agreement with recent experiments, which suggests that the two-phonon process is the main relaxation mechanism for hole-spin relaxation in the self-assembled quantum dots at zero field. We further clarify the structural and alloy composition effects on the spin relaxation in the quantum dots.

cond-mat.mtrl-sci↗

arXiv2010

Atomistic pseudopotential calculations of the optical properties of InAs/InP self-assembled quantum dots

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. (ii) The hidden correlation in InAs/InP QDs is 0.7 - 0.9 meV, smaller than that in InAs/GaAs QDs. (iii) The radiative lifetimes of neutral exciton, charged exciton and biexciton in InAs/InP QDs are about twice longer than those in InAs/GaAs QDs. (v) The phase diagrams of few electrons and holes in InAs/InP QDs differ greatly from those in InAs/GaAs QDs. The filling orders of electrons and holes are shown to obey the Hund's rule and Aufbau principle, and therefore the photoluminescence spectra of highly charged excitons are very different from those of InAs/GaAs QDs.

cond-mat.mtrl-sci↗

arXiv2010

Systematically improvable optimized atomic basis sets for {\it ab inito} calculations

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. The scheme is easy to implement and very flexible. We have done extensive tests of this scheme for wide variety of systems. The results show that the obtained atomic basis sets are very satisfactory for both accuracy and transferability.

cond-mat.mtrl-sci↗

arXiv2009

Efficient numerical method to calculate three-tangle of mixed states

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. We have extensively tested the method for the examples with known analytical results, showing remarkable agreement. The method can be applied to other optimization problems in quantum information theory.

quant-ph↗

arXiv2009

First-principles modeling of multferroic RMn$_2$O$_5$

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. The dielectric-constant step at the commensurate-to -incommensurate magnetic phase transition is well reproduced. The microscopic mechanisms for the phase transitions are discussed.

cond-mat.mtrl-sci↗

arXiv2008

Hidden correlations of exciton complexes in self-assembled quantum dots and rings

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., the sum of exciton and biexciton transition energies minus the transition energies of trions is always positive and almost a constant for the same type of quantum dots and rings as a consequence of a pure Coulomb correlation effect. More interestingly, this quantity show a sharp transition when the topology change from a dot to a ring. This {\it hidden} correlation effect, directly measurable in experiments, offers a useful way to understand the photoluminescence spectra of self-assembled quantum dots and rings.

cond-mat.mtrl-sci↗

arXiv2008

First-principles study of the spin-lattice coulpling in spin frustrated DyMn$_2$O$_5$

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. The results show that the phonon frequencies change substantially in different spin configurations, suggesting that the spin-phonon coupling in this material is very strong. Especially, the short range spin ordering has drastic effects on the highest Raman and IR phonon modes that might be responsible for the observed phonon anomalies near and above the magnetic phase transitions.

cond-mat.mtrl-sci↗

arXiv2008

Highly-reduced Fine-structure splitting in InAs/InP quantum dots offering efficient on-demand 1.55 $μ$m entangled photon emitter

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 $μ$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. Using theoretical modeling of the fundamental causes of FSS in QDs, we predict that the intrinsic FSS of InAs/InP QDs is an order of magnitude smaller than that of InAs/GaAs dots, and better yet, their excitonic gap matches the 1.55 $μ$m fiber optic wavelength, therefore offer efficient on-demand entangled photon emitters for long distance quantum communication.

cond-mat.mtrl-sci↗

arXiv2008

Giant optical anisotropy in cylindrical self-assembled InAs/GaAs quantum rings

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.

cond-mat.mtrl-sci↗

arXiv2007

First-principles study of the lattice and electronic structures of TbMn$_2$O$_5$

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. We confirm that the ground state structure of TbMn$_2$O$_5$ is of space group $Pb2_1m$, allowing polarizations along the b-axis. The spontaneous electric polarization is calculated to be 1187 $nC\cdot$cm$^{-2}$. The calculated zone-center optical phonons frequencies and the oscillator strengths of IR phonons agree very well with the experimental values. We then derive an effective Hamiltonian to explain the magnetically-induced ferroelectricity in this compound. Our results strongly suggest that the ferroelectricity in TbMn$_2$O$_5$ is driven by the magnetic ordering that breaks the the inversion symmetry, without invoking the spin-orbit coupling.

cond-mat.mtrl-sci↗

arXiv2007

Ferroelectricity driven by the non-centrosymmetric magnetic ordering in multiferroic TbMn_2O_5: a first-principles study

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.

cond-mat.mtrl-sci↗

arXiv2007

Electronic structure of self-assembled InAs/InP quantum dots: A Comparison with self-assembled InAs/GaAs quantum dots

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. (iii) The fundamental exciton energies of the InAs/InP dots are calculated to be around 0.8 eV ($\sim$ 1.55 $μ$m), about 200 meV lower than those of typical InAs/GaAs QDs, mainly due to the smaller lattice mismatch in the InAs/InP dots. (iii) The widths of the exciton $P$ shell and $D$ shell are much narrower in the InAs/InP dots than in the InAs/GaAs dots. (iv) The InAs/GaAs and InAs/InP dots have a reversed light polarization anisotropy along the [100] and [1$\bar{1}$0] directions.

cond-mat.mtrl-sci↗

arXiv2007

Direct observation of excitonic polaron in InAs/GaAs quantum dots

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. The results also provide a strong evidence for the invalidity of Huang-Rhys formulism in dealing with carrier-longitudinal optical phonon interaction in quantum dot. Instead, we propose a simple two-band model, and it fits the experimental data quite well. The reason for the finding of the anticrossing is also discussed.

cond-mat.mtrl-sci↗

arXiv2007

Calculation of near-field scanning optical images of exciton, charged excition and multiexciton wavefunctions in self-assembled InAs/GaAs quantum dots

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 .

cond-mat.mtrl-sci↗