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19932026
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2003 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2003

XANES spectroscopy study of Pb(Ti, Zr)O3 ferroelectric thin films

Mira Mandeljc, Marija Kosec, S. P. Gabuda +3

Thin films of zirconium-rich perovskites Pb1-3x/2 Lax Zr0.65 Ti0.35O3 (PLZT; x=0.095) were studied using X-ray absorption near-edge structure (XANES) spectroscopy. Is shown, that s…

cond-mat.mtrl-sci2003★ 13 cited

Anisotropy of the orbital methods and the magnetic dipole term in : An {\it ab-initio} studt

Matej Komelj, Claude Ederer, Manfred Faehnle

A systematic study is performed by the {\it ab-initio} density functional theory of the anisotropy of the orbital moments and the magnetic dipole term in bulk ${\rm…

cond-mat.mtrl-sci2003★ 19 cited

Charge-carrier transport properties of ultrathin Pb films

I. Vilfan, H. Pfnuer

The charge-carrier transport properties of ultrathin metallic films are analysed with ab-initio methods using the density functional theory (DFT) on free-standing single crystallin…

cond-mat.mtrl-sci2003★ 4 cited

On possible spin injection at non-ideal Schottky contacts

D. Korosak, B. Cvikl

The role of the tunneling mechanisms in metal-disordered layer-semiconductor structure under spin injection at the interface is investigated. The non-ideal metal-semiconductor stru…

cond-mat.mtrl-sci2003★ 47 cited

Magnetism in systems with various dimensionality: A comparison between Fe and Co

Claude Ederer, Matej Komelj, Manfred Faehnle

A systematic ab initio study is performed for the spin and orbital moments and for the validity of the sum rules for x-ray magnetic circular dichroism for Fe systems with various d…