Showing 2012 · cond-mat.mtrl-sciShow all

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cond-mat.mtrl-sci2012★ 17 cited

Contributions of point defects, chemical disorder, and thermal vibrations to electronic properties of Cd(1-x)Zn(x)Te alloys

Daniel Åberg, Paul Erhart, Vincenzo Lordi

We present a first principles study based on density functional theory of thermodynamic and electronic properties of the most important intrinsic defects in the semiconductor alloy…

cond-mat.mtrl-sci2012★ 118 cited

Unexpected Anisotropic Two Dimensional Electron Gas at the LaAlO3/SrTiO3 (110) Interface

A. Annadi, X. Wang, K. Gopinadhan +17

The observation of a two dimensional electron gas (2DEG) (1, 2), superconductivity (3, 4), magnetic effects (5) and electronic phase separation (6-8) at the interfaces of insulatin…

cond-mat.mtrl-sci2012★ 12 cited

Anisotropic Vapor HF etching of silicon dioxide for Si microstructure release

Vikram Passi, Ulf Sodervall, Bengt Nilsson +6

Damages are created in a sacrificial layer of silicon dioxide by ion implantation to enhance the etch rate of silicon-dioxide in liquid and vapor phase hydrofluoric acid. The etch…

cond-mat.mtrl-sci2012★ 1 cited

Mn induced modifications of Ga 3d photoemission from (Ga, Mn)As: evidence for long range effects

J. Kanski, I. Ulfat, L. Ilver +4

Using synchrotron based photoemission, we have investigated the Mn-induced changes in Ga 3d core level spectra from as-grown . Although Mn is lo…

cond-mat.mtrl-sci2012★ 41 cited

Benchmarking van der Waals Density Functionals with Experimental Data: Potential Energy Curves for H2 Molecules on Cu(111), (100), and (110) Surfaces

Kyuho Lee, Kristian Berland, Mina Yoon +4

Detailed physisorption data from experiment for the H_2 molecule on low-index Cu surfaces challenge theory. Recently, density-functional theory (DFT) has been developed to account…

cond-mat.mtrl-sci2012★ 39 cited

Desorption of n-alkanes from graphene: a van der Waals density functional study

Elisa Londero, Emma K. Karlson, Marcus Landahl +3

A recent study of temperature programmed desorption (TPD) measurements of small n-alkanes (CNH2N+2) from C(0001) deposited on Pt(111) shows a linear relationship of the desorption…

cond-mat.mtrl-sci2012★ 222 cited

Determination of the Bending Rigidity of Graphene via Electrostatic Actuation of Buckled Membranes

Niklas Lindahl, Daniel Midtvedt, Johannes Svensson +4

The small mass and atomic-scale thickness of graphene membranes make them highly suitable for nanoelectromechanical devices such as e.g. mass sensors, high frequency resonators or…

cond-mat.mtrl-sci2012★ 26 cited

Theory of ultrathin films at metal-ceramic interfaces

Sven A. E. Johansson, Göran Wahnström

A theoretical model for understanding the formation of interfacial thin films is presented, which combines density functional theory calculations for interface energies with thermo…

cond-mat.mtrl-sci2012★ 66 cited

Oxygen vacancy segregation and space-charge effects in grain boundaries of dry and hydrated BaZrO3

B. Joakim Nyman, Edit E. Helgee, Göran Wahnström

A space-charge model is applied to describe the equilibrium effects of segregation of double-donor oxygen vacancies to grain boundaries in dry and wet acceptor-doped samples of the…

cond-mat.mtrl-sci2012★ 29 cited

Electronic structure of LaBr3 from quasi-particle self-consistent GW calculations

Daniel Åberg, Babak Sadigh, Paul Erhart

Rare-earth based scintillators in general and lanthanum bromide (LaBr_3) in particular represent a challenging class of materials due to pronounced spin-orbit coupling and subtle i…

cond-mat.mtrl-sci2012★ 11 cited

Chiral surfaces self-assembling in one-component systems with isotropic interactions

Erik Edlund, Oskar Lindgren, Martin Nilsson Jacobi

We show that chiral symmetry can be broken spontaneously in one-component systems with isotropic interactions, i.e. many-particle systems having maximal a priori symmetry. This is…