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  1. Nonadiabatic Born Effective Charges in Metals and the Drude Weight

    Publication
    In insulators, Born effective charges describe the electrical polarization induced by the displacement of individual atomic sublattices. Such a physical property is at first sight irrelevant for metals …

  2. The Oscura Experiment

    Publication
    The Oscura experiment will lead the search for low-mass dark matter particles using a very large array of novel silicon Charge Coupled Devices (CCDs) with a threshold …

  3. Frequency splitting of chiral phonons from broken time reversal symmetry in CrI

    Publication
    Conventional approaches for lattice dynamics based on static interatomic forces do not fully account for the effects of time-reversal-symmetry breaking in magnetic systems. Recent approaches to …

  4. Controlled introduction of defects to delafossite metals by electron irradiation

    Publication
    The delafossite metals PdCoO2, PtCoO2, and PdCrO2 are among the highest conductivity materials known, with low-temperature mean free paths of tens of microns in the best as …

  5. Long-range quadrupole electron-phonon interaction from first principles

    Publication
    Lattice vibrations in materials induce perturbations on the electron dynamics in the form of long-range (dipole and quadrupole) and short-range (octopole and higher) potentials. The dipole …

  6. ABINIT: Overview and focus on selected capabilities

    Publication
    … software projects that are briefly mentioned.

  7. Piezoelectric Electron-Phonon Interaction from Ab Initio Dynamical Quadrupoles: Impact on Charge Transport in Wurtzite GaN

    Publication
    First-principles calculations of e-ph interactions are becoming a pillar of electronic structure theory. However, the current approach is incomplete. The piezoelectric (PE) e-ph interaction, a …

  8. Visualization of moiré superlattices

    Publication
    Moiré superlattices in van der Waals heterostructures have given rise to a number of emergent electronic phenomena due to the interplay between atomic structure and electron correlations. Indeed …

  9. Giant polarization charge density at lattice-matched GaN/ScN interfaces

    Publication
    Rock-salt ScN is a semiconductor with a small lattice mismatch to wurtzite GaN. Within the modern theory of polarization, ScN has a nonvanishing formal polarization along the …

  10. Deep‐Level Defects and Impurities in InGaN Alloys

    Publication
    In this study, density functional theory calculations with a hybrid functional are used to examine the charge-state transition levels of native point defects and impurities in InGaN …

  11. Electrical and optical properties of iron in GaN, AlN, and InN

    Publication
    Iron is a common trace impurity in the group-III nitrides. Iron is also intentionally introduced in III-nitride electronic devices to create semi-insulating substrates and in …

  12. Metric-wave approach to flexoelectricity within density-functional perturbation theory

    Publication
    Within the framework of density functional perturbation theory, we implement and test a “metric wave” response-function approach. It consists in the reformulation of an acoustic phonon perturbation …

  13. Defect identification based on first-principles calculations for deep level transient spectroscopy

    Publication
    Deep level transient spectroscopy (DLTS) is used extensively to study defects in semiconductors. We demonstrate that great care should be exercised in interpreting activation energies extracted from DLTS …