David Vanderbilt

TL;DR: In this paper, the direct calculation of elastic and piezoelectric tensors utilizing density-functional perturbation theory has been extended to encompass generalized-gradient-approximation functionals.

TL;DR: The structural properties of Mo and W in the bcc, fcc, and hcp structures are calculated using a fully-self-consistent pseudopotential linear combination of atomic orbitals method and it is found that the difference in the sum of eigenvalues gives the correct sign but not the magnitude for the difference of total energy between the bCC and fcc structures.

TL;DR: In this paper, the authors measured the near-field infrared response of MnPS3 in bulk, few-, and single-layer form and compared their findings with traditional far-field vibrational spectroscopies, a symmetry analysis, and first-principles lattice dynamics calculations.

TL;DR: The structural and electronic properties of substitutional phosphorus and nitrogen impurities in ZnSe are studied using pseudopotential total-energy calculations to predict minimal-energy configurations for nitrogen in the positive charge state.

TL;DR: In this article, the authors decouple the simultaneous effects of temperature, stress, strain, and electric field on the optical phonon frequencies of gallium nitride (GaN) high electron mobility transistors (HEMTs).