Vibrational properties of sodosilicate glasses from first-principles calculations

First principles semiclassical calculations of vibrational eigenfunctions.

Vibrational eigenfunctions are calculated on-the-fly using semiclassical methods in conjunction with ab initio density functional theory classical trajectories. Various semiclassical approximations based on the time-dependent representation of the eigenfunctions are tested on an analytical potential describing the chemisorption of CO on Cu(100). Then, first principles semiclassical vibrational ...

Optical properties of calcium under pressure from first-principles calculations

Ion Errea,1,2,3,* Bruno Rousseau,2,3,† Asier Eiguren,1,2 and Aitor Bergara1,2,3 1Materia Kondentsatuaren Fisika Saila, Zientzia eta Teknologia Fakultatea, Euskal Herriko Unibertsitatea UPV/EHU, 644 Postakutxatila, 48080 Bilbao, Basque Country, Spain 2Donostia International Physics Center (DIPC), Manuel de Lardizabal Pasealekua 4, 20018 Donostia, Basque Country, Spain 3Centro de Fı́sica de Materi...

Magnetic properties of Quantum Corrals from first–principles calculations

We present calculations for electronic and magnetic properties of surface states confined by a circular quantum corral built of magnetic adatoms (Fe) on a Cu(111) surface. We show the oscillations of charge and magnetization densities within the corral and the possibility of the appearance of spin–polarized states. In order to classify the peaks in the calculated density of states with orbital ...

First-principles calculations of the dielectric and vibrational properties of ferroelectric and paraelectric BaAl2O4

Article history: Received 12 December 2013 Received in revised form 17 April 2014 Accepted 24 April 2014 Available online xxxx Communicated by R. Wu

First-principles calculations of the electronic, vibrational, and elastic properties of the magnetic laminate Mn2GaC