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43 papers · 1 filter
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…
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…
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…
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…
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…
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…