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18 papers · 2 filters
Modelling the atomic structure of very high-density amorphous ice
J. K. Christie, M. Guthrie, C. A. Tulk +4
The structure of very high-density amorphous (VHDA) ice has been modelled by positionally disordering three crystalline phases, namely ice IV, VI and XII. These phases were chosen…
Large crystal local-field effects in the dynamical structure factor of rutile TiO2
I. G. Gurtubay, Wei Ku, J. M. Pitarke +4
We present ab initio time-dependent-density-functional calculations and non-resonant inelastic x-ray scattering measurements of the dynamical structure factor of rutile TiO2. Our c…
Large magnetoresistance in bcc Co/MgO/Co and FeCo/MgO/FeCo tunneling junctions
X. -G. Zhang, W. H. Butler
By use of first-principles electronic structure calculations, we predict that the magnetoresistance of the bcc Co(100)/MgO(100)/bcc Co(100) and FeCo(100)/MgO(100)/FeCo(100) tunneli…
Nanoelectromechanics of Piezoresponse Force Microscopy
Sergei V. Kalinin, Edgar Karapetian, Mark Kachanov
To achieve quantitative interpretation of Piezoresponse Force Microscopy (PFM), including resolution limits, tip bias- and strain-induced phenomena and spectroscopy, analytical rep…
Ab initio study of canted magnetism of finite atomic chains at surfaces
B. Lazarovits, B. Ujfalussy, L. Szunyogh +2
By using ab initio methods on different levels we study the magnetic ground state of (finite) atomic wires deposited on metallic surfaces. A phenomenological model based on symmetr…
Spin symmetry and spin current of helicity eigenstates of the Luttinger Hamiltonian
Xindong Wang, X. -G. Zhang
A general spin symmetry argument is proposed for spin currents in semiconductors. In particular, due to the symmetry with respect to spin polarization of the helicity eigenstates o…