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19922026
most citedCP2K: An Electronic Structure and Molecular Dynamics Software Package -- Quickstep: Efficient and Accurate Electronic Structure Calculations

4.5k citations

Showing 2004 · cond-mat.mtrl-sciShow all

9 papers · 2 filters

cond-mat.mtrl-sci2004★ 64 cited

Nanocrystallization and Amorphization Induced by Reactive Nitrogen Sputtering in Iron and Permalloy

Rachana Gupta, Mukul Gupta

Thin films of iron and permalloy Ni80Fe20 were prepared using an Ar+N2 mixture with magnetron sputtering technique at ambient temperature. The nitrogen partial pressure, during spu…

cond-mat.mtrl-sci2004★ 294 cited

Dissociation of O2 at Al(111): The Role of Spin Selection Rules

Joerg Behler, Bernard Delley, Soenke Lorenz +2

A most basic and puzzling enigma in surface science is the description of the dissociative adsorption of O2 at the (111) surface of Al. Already for the sticking curve alone, the di…

cond-mat.mtrl-sci2004★ 27 cited

Momentum selectivity and anisotropy effects in the nitrogen K-edge resonant inelastic X-ray scattering from GaN

V. N. Strocov, T. Schmitt, J. -E. Rubensson +3

High-resolution soft X-ray emission and absorption spectra near the N K-edge of wurtzite GaN are presented. The experimental data are interpreted in terms of band structure based f…

cond-mat.mtrl-sci2004★ 37 cited

Tunable Conductivity and Conduction Mechanism in a UV light activated electronic conductor

M. I. Bertoni, T. O. Mason, J. E. Medvedeva +3

A tunable conductivity has been achieved by controllable substitution of a novel UV light activated electronic conductor. The transparent conducting oxide system H-doped Ca12-xMgxA…

cond-mat.mtrl-sci2004★ 16 cited

Behavior of Optical Phonons near the Diffuse Phase Transition in Relaxor Ferroelectric PbMg1/3Ta2/3O3

S. G. Lushnikov, S. N. Gvasaliya, R. S. Katiyar

Raman scattering in relaxor ferroelectric PbMg1/3Ta2/3O3 (PMT) was investigated in the single crystalline form in the temperature range of 20 - 295 K. Anomalous temperature depende…

cond-mat.mtrl-sci2004★ 99 cited

Spin structure and magnetic phase transitions in TbBaCo2O5.5

V. P. Plakhty, Yu. P. Chernenkov, S. N. Barilo +5

Spin ordering in TbBaCo2O5.5 and its temperature transformation is studied. Polymorphism due to the oxygen ordering with the average content close to 5.5 is investigated. One of ce…