output
20022009
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing 2007 · cond-mat.mtrl-sciShow all

12 papers · 2 filters

cond-mat.mtrl-sci20079 cited

Evidence of environmental strains on charge injection in silole based organic light emitting diodes

Nolwenn Huby, Lionel Hirsch, Laurent Aubouy +4

Using d. functional theory (DFT) computations, the authors demonstrated a substantial skeletal relaxation when the structure of 2,5-bis-[4-anthracene-9-yl-phenyl]-1,1-dimethyl-3,4-…

cond-mat.mtrl-sci200742 cited

Spin-Dependent Scattering off Neutral Antimony Donors in 28-Si Field-Effect Transistors

C. C. Lo, J. Bokor, T. Schenkel +2

We report measurements of spin-dependent scattering of conduction electrons by neutral donors in an accumulation-mode field-effect transistor formed in isotopically enriched silico…

cond-mat.mtrl-sci200749 cited

Effective Dielectric Tensor for Electromagnetic Wave Propagation in Random Media

Mikael C. Rechtsman, Salvatore Torquato

We derive exact strong-contrast expansions for the effective dielectric tensor $\epeff$ of electromagnetic waves propagating in a two-phase composite random medium with isotropic c…

cond-mat.mtrl-sci200754 cited

Structures of the reduced niobium oxides Nb12O29 and Nb22O54

T. McQueen, Q. Xu, E. N. Andersen +2

The crystal structure of Nb22O54 is reported for the first time, and the structure of orthorhombic Nb12O29 is reexamined, resolving previous ambiguities. Single crystal x-ray and e…

cond-mat.mtrl-sci2007401 cited

Modeling Heterogeneous Materials via Two-Point Correlation Functions: I. Basic Principles

Y. Jiao, F. H. Stillinger, S. Torquato

Heterogeneous materials abound in nature and man-made situations. Examples include porous media, biological materials, and composite materials. Diverse and interesting properties e…

cond-mat.mtrl-sci200749 cited

Structural Disorder and Properties of the Stuffed Pyrochlore Ho2TiO5

G. C. Lau, B. G. Ueland, M. L. Dahlberg +5

We report a structural and thermodynamic study of the "stuffed spin ice" material Ho2TiO5 (i.e., Ho2(Ti1.33Ho0.67)O6.67), comparing samples synthesized through two different routes…