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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 2011 · cond-mat.mtrl-sciShow all

18 papers · 2 filters

cond-mat.mtrl-sci2011★ 18 cited

Phase co-existence and structured diffuse scattering seen by X-ray 3D mapping of reciprocal space for Cs0.8Fe1.6Se2

A. Bosak, V. Svitlyk, A. Krzton-Maziopa +6

AxFe2-ySe2 (A=K, Rb, Cs) superconductors may show a complex mixture of structural phases even in a single crystal form. A full sphere of the diffraction intensity has been collecte…

cond-mat.mtrl-sci2011★ 34 cited

The effect of compressive strain on the Raman modes of the dry and hydrated BaCe0.8Y0.2O3 proton conductor

Qianli Chen, Tzu-Wen Huang, Maria Baldini +7

The BaCe0.8Y0.2O3-δ proton conductor under hydration and under compressive strain has been analyzed with high pressure Raman spectroscopy and high pressure x-ray diffraction. The p…

cond-mat.mtrl-sci2011★ 125 cited

Structural and magnetic dynamics of a laser induced phase transition in FeRh

S. O. Mariager, F. Pressacco, G. Ingold +11

We use time-resolved x-ray diffraction and magnetic optical Kerr effect to study the laser induced antiferromagnetic to ferromagnetic phase transition in FeRh. The structural respo…

cond-mat.mtrl-sci2011★ 41 cited

Pulsed laser deposition growth of heteroepitaxial YBa2Cu3O7/La0.67Ca0.33MnO3 superlattices on NdGaO3 and Sr0.7La0.3Al0.65Ta0.35O3 substrates

V. K. Malik, I. Marozau, S. Das +9

Heteroepitaxial superlattices of [YBa2Cu3O7(n)/ La0.67Ca0.33MnO3(m)]x, where n and m are the number of YBCO and LCMO monolayers and x the number of bilayer repetitions, have been g…

cond-mat.mtrl-sci2011★ 126 cited

Phonon spectrum, thermal expansion and heat capacity of UO from first-principles

Younsuk Yun, Dominik Legut, Peter M. Oppeneer

We report first-principles calculations of the phonon dispersion spectrum, thermal expansion, and heat capacity of uranium dioxide. The so-called direct method, based on the quasih…

cond-mat.mtrl-sci2011★ 19 cited

Formation of iron nitride thin films with Al and Ti additives

Rachana Gupta, Akhil Tayal, Mukul Gupta +3

In this work we investigate the process of iron nitride (Fe-N) phase formation using 2 at.% Al or 2 at.% Ti as additives. The samples were prepared with a magnetron sputtering tech…