output
20022011
most citedQuantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

29.3k citations

Showing cond-mat.mtrl-sciShow all

43 papers · 1 filter

cond-mat.mtrl-sci20117 cited

Surface dipole of F4TCNQ films: Collective charge transfer and dipole-dipole repulsion in submonolayers

Zoltán G. Soos, Benjamin J. Topham

A charge transfer (CT) model is introduced for strong acceptors like A = F4TCNQ that are ionized on surfaces at low coverage θ. Each A forms a CT dimer with a surface state S. Dipo…

cond-mat.mtrl-sci201114 cited

Magnetic susceptibility of alkali-TCNQ salts and extended Hubbard models with bond order and charge density wave phases

Manoranjan Kumar, Benjamin J. Topham, Rui Hui Yu +2

The molar spin susceptibilities of Na-TCNQ, K-TCNQ and Rb-TCNQ(II) are fit quantitatively to 450 K in terms of half-filled bands of three one-dimensional Hubbard models with…

cond-mat.mtrl-sci201089 cited

NaIrO3 - A pentavalent post-perovskite

M. Bremholm, S. E. Dutton, P. W. Stephens +1

Sodium iridium(V) oxide, NaIrO3, was synthesized by a high pressure solid state method and recovered to ambient conditions. It is found to be isostructural with CaIrO3, the much-st…

cond-mat.mtrl-sci20091k cited

Topological Surface States Protected From Backscattering by Chiral Spin Texture

Pedram Roushan, Jungpil Seo, Colin V. Parker +7

Topological insulators are a new class of insulators in which a bulk gap for electronic excitations is generated by strong spin orbit coupling. These novel materials are distinguis…

cond-mat.mtrl-sci200931 cited

Mapping the wavefunction of transition metal acceptor states in the GaAs surface

Anthony Richardella, Dale Kitchen, Ali Yazdani

We utilize a single atom substitution technique with spectroscopic imaging in a scanning tunneling microscope (STM) to visualize the anisotropic spatial structure of magnetic and n…

cond-mat.mtrl-sci200929.3k cited

Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials

P. Giannozzi, S. Baroni, N. Bonini +30

Quantum ESPRESSO is an integrated suite of computer codes for electronic-structure calculations and materials modeling, based on density-functional theory, plane waves, and pseudop…