output
20092026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

researchers with a paper here

Counting papers with at most 25 authors, so collaboration author lists do not stand in for the people here.

collaborating institutions
Showing 2019 · cond-mat.mtrl-sciShow all

5 papers · 2 filters

cond-mat.mtrl-sci2019★ 25 cited

Enhanced spin-orbit coupling in a heavy metal via molecular coupling

Satam Alotibi, B. J. Hickey, Gilberto Teobaldi +11

Heavy metals are key to spintronics because of their high spin-orbit coupling (SOC) leading to efficient spin conversion and strong magnetic interactions. When C60 is deposited on…

cond-mat.mtrl-sci2019★ 19 cited

Imaging localized plasmon resonances in vacancy doped Cu3-xP semiconductor nanocrystals with STEM-EELS

Giovanni Bertoni, Rosaria Brescia, Luca De Trizio +2

Copper binary compounds are often intrinsic p-type semiconductors due to the presence of Cu(I) vacancies, with corresponding hole carriers in the valence band. If the free carrier…

cond-mat.mtrl-sci2019★ 13 cited

A fast anharmonic free energy method with an application to vacancies in ZrC

Thomas A. Mellan, Andrew I. Duff, Blazej Grabowski +1

We propose an approach to calculate the anharmonic part of the volumetric-strain and temperature dependent free energy of a crystal. The method strikes an effective balance between…

cond-mat.mtrl-sci2019★ 1 cited

Spin- and angle-resolved photoemission studies of the electronic structure of Si(110)"16x2" surfaces

N. K. Lewis, Y. Lassailly, L. Martinelli +8

The electronic structure of Si(110)"16 x 2" double-domain, single-domain and 1 x 1 surfaces have been investigated using spin- and angle-resolved photoemission at sample temperatur…

cond-mat.mtrl-sci2019★ 127 cited

Ab initio vibrational free energies including anharmonicity for multicomponent alloys

Blazej Grabowski, Yuji Ikeda, Fritz Körmann +4

A density-functional-theory based approach to efficiently compute numerically exact vibrational free energies - including anharmonicity - for chemically complex multicomponent allo…