Publications (11)
Accurate calculation of polarization-related quantities in semiconductors
F. Bernardini, V. Fiorentini, D. Vanderbilt
We demonstrate that polarization-related quantities in semiconductors can be predicted accurately from first-principles calculations using the appropriate approach to the problem,…
Wannier90: A Tool for Obtaining Maximally-Localised Wannier Functions
A. A. Mostofi, J. R. Yates, Y. -S. Lee +3
We present Wannier90, a program for calculating maximally-localised Wannier functions (MLWF) from a set of Bloch energy bands that may or may not be attached to or mixed with other…
Anomalous Residual Surface Conductivity in a Superconductor with Strong Spin-Orbit Coupling
J. R. Chamorro, P. Chauhan, C. Sun +10
Conventional BCS superconductors are expected to exhibit a conductivity with vanishing dissipation with decreasing temperature. While bulk physical properties measurements indicate…
Band-Mott mixing hybridizes the gap in FeMoO
K. Park, G. L. Pascut, G. Khanal +9
We combined optical spectroscopy and first principles electronic structure calculations to reveal the charge gap in the polar magnet FeMoO. Iron occupation on the octah…
Successive magnetic field-induced transitions and colossal magnetoelectric effect in NiTeO
Jae Wook Kim, S. Artyukhin, E. D. Mun +8
We report the discovery of a metamagnetic phase transition in a polar antiferromagnet NiTeO that occurs at 52 T. The new phase transition accompanies a colossal magnetoelec…
Dimerization-Induced Cross-Layer Quasi-Two-Dimensionality in Metallic Iridate IrTe2
G. L. Pascut, K. Haule, M. J. Gutmann +7
The crystal structure of layered metal IrTe2 is determined using single-crystal x-ray diffraction. At T=220 K, it exhibits Ir and Te dimers forming a valence-bond crystal. Electron…
First-principles study of the temperature-pressure phase diagram of BaTiO3
Jorge Iniguez, D. Vanderbilt
We investigate the temperature-pressure phase diagram of BaTiO_3 using a first-principles effective-Hamiltonian approach. We find that the zero-point motion of the ions affects the…
Effective-Hamiltonian modeling of external pressures in ferroelectric perovskites
Jorge Iniguez, J. B. Neaton, D. Vanderbilt
The phase-transition sequence of a ferroelectric perovskite such as BaTiO_3 can be simulated by computing the statistical mechanics of a first-principles derived effective Hamilton…
Nonreciprocal directional dichroism at telecom wavelengths
K. Park, M. O. Yokosuk, M. Goryca +7
Magnetoelectrics with ultra-low symmetry and spin-orbit coupling are well known to display a number of remarkable properties including nonreciprocal directional dichroism. As a pol…
Ab initio shallow acceptor levels in gallium nitride
V. Fiorentini, F. Bernardini, A. Bosin +1
Impurity levels and formation energies of acceptors in wurtzite GaN are predicted ab initio. Be_Ga is found to be the shallow (thermal ionization energy 0.06 eV); …
Spin-phonon interactions and magnetoelectric coupling in CoO ( = Nb, Ta)
K. Park, J. Kim, S. Choi +10
In order to explore the consequences of spin-orbit coupling on spin-phonon interactions in a set of chemically-similar mixed metal oxides, we measured the infrared vibrational prop…