How to obtain complex transition dipole moments satisfying crystal symmetry and periodicity from ab-initio calculations

Abstract

Transition dipole moments (TDM) between energy bands of solids deserve special attention nowadays as intense lasers can easily drive non-adiabatic transitions of excited electron wave packets across the Brillouin zones. The TDM is required to be continuous, satisfying crystal symmetry, and periodic at zone boundaries. While present day ab-initio algorithms are powerful in calculating band structures of solids, they all introduced random phases into the eigenfunctions at each crystal momentum k. In this paper, we show how to choose a ``smooth-periodic'' gauge where TDMs can be smooth versus k, preserving crystal symmetry, as well as maintaining periodic at zone boundaries. Based on band structure and TDMs in the ``smooth-periodic'' gauge calculated from ab-initio algorithms, we revisit high-order harmonic generation from MgO which exhibits inversion symmetry and ZnO which has broken symmetry. The symmetry properties of TDMs with respect to k ensure the absence of even-order harmonics in system with inversion symmetry, while the TDM in the `smooth-periodic'' gauge for ZnO is shown to enhance even harmonics that were underestimated in previous simulations. These results reveal the importance of correctly treating the complex TDMs in nonlinear laser-solid interactions which has been elusive so far.

References in corpus (21)

• Maximally localized Wannier functions: Theory and applications
• Wannier90 as a community code: new features and applications
• Sub-cycle control of terahertz high-harmonic generation by dynamical Bloch oscillations
• Real-time observation of interfering crystal electrons in high-harmonic generation
• Berry-phase treatment of the homogeneous electric field perturbation in insulators
• Ellipticity dependence of high-harmonic generation in solids: unraveling the interplay between intraband and interband dynamics
• Ultrafast modification of Hubbard $U$ in a strongly correlated material: ab initio high-harmonic generation in NiO
• Reciprocal-space-trajectory perspective on high harmonic generation in solids
• Dynamics of Berry-phase polarization in time-dependent electric fields
• Imperfect Recollisions in High-Harmonic Generation in Solids
• Ab Initio Simulation of Electrical Currents Induced by Ultrafast Laser Excitation of Dielectric Materials
• Symmetry-adapted Wannier functions in the maximal localization procedure
• High harmonic generation in crystals using Maximally Localized Wannier functions
• Influence of the effective layer thickness on the groundstate and excitonic properties of transition-metal dichalcogenide systems
• Crystal Symmetry and Polarization of High-order Harmonics in ZnO
• Cooper minimum of high-order harmonic spectra from MgO crystal in an ultrashort laser pulse
• Theory of strong-field injection and control of photocurrent in dielectrics and wide bandgap semiconductors
• Ultrafast band-gap renormalization and build-up of optical gain in monolayer MoTe${}_2$
• Quantum-trajectory analysis for charge transfer in solid materials induced by strong laser fields
• Crystal orientation-dependent polarization state of high-order harmonics
• Adiabatic corrections for velocity-gauge simulations of electron dynamics in periodic potentials

Cited by in corpus (4)

• The Role of Shift Vector in High-Harmonic Generation from Non-Centrosymmetric Topological Insulators under Strong Laser Fields
• Characterizing Anomalous High-Harmonic Generation in Solids
• Microscopic analysis of high harmonic generation in semiconductors with degenerate bands
• Simulating strong-field electron-hole dynamics in solids probed by attosecond transient absorption spectroscopy