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Self-consistent calculations using the Perdew-Zunger self-interaction correction (PZ-SIC) to local density and gradient dependent energy functionals are presented for the binding energy and equilibrium geometry of small molecules as well as…

Atomic and Molecular Clusters · Physics 2013-08-30 Simon Klüpfel , Peter Klüpfel , Hannes Jónsson

In bulk materials superconductivity is remarkably robust with respect to non-magnetic disorder. In the two-dimensional limit however, the quantum condensate suffers from the effects produced by disorder and electron correlations which both…

Halide perovskites are promising semiconductors for inexpensive, high-performance optoelectronics. Despite a remarkable defect tolerance compared to conventional semiconductors, perovskite thin films still show substantial microscale…

Boron-doped silicon detectors used in high radiation environments like the future HL-LHC show a degradation in device performance due to the radiation induced deactivation of the active boron dopant. This effect, known as the so-called…

We have studied the temperature dependence of resistivity, $\rho$, for a two-dimensional electron system in silicon at low electron densities, $n_s\sim10^{11}$ cm$^{-2}$, near the metal/insulator transition. The resistivity was empirically…

Condensed Matter · Physics 2007-05-23 S. V. Kravchenko , Whitney E. Mason , G. E. Bowker , J. E. Furneaux , V. M. Pudalov , M. D'Iorio

The structural and electronic properties of amorphous silicon ($a$-Si) are investigated by first-principles calculations based on the density-functional theory (DFT), focusing on the intrinsic structural defects. By simulated melting and…

Materials Science · Physics 2017-10-11 Yoritaka Furukawa , Yu-ichiro Matsushita

The thermal boundary resistance (Kapitza resistance) of (001) twist grain boundaries in silicon nanowires depends on the mismatch angle. This dependence is systematically investigated by means of nonequilibrium molecular dynamics…

Mesoscale and Nanoscale Physics · Physics 2017-01-26 J. K. Bohrer , K. Schröer , L. Brendel , D. E. Wolf

We deform, in pure shear, a thin sample of Cu$_{50}$Zr$_{50}$ metallic glass using a molecular dynamics simulation up to, and including, failure. The experiment is repeated ten times in order to have average values and standard deviations.…

Materials Science · Physics 2020-02-19 Matias Sepulveda-Macias , Gonzalo Gutierrez , Fernando Lund

Mani et al. have observed [1] zero-resistance states (ZRS) and energy gaps in a surprising setting: ultrahigh-mobility GaAs/AlGaAs heterostructures that contain a two dimensional electron Landau system (2DELS) exhibit vanishing diagonal…

Superconductivity · Physics 2007-05-23 J. C. Phillips

We control the electronic structure of the silicon-vacancy (SiV) color-center in diamond by changing its static strain environment with a nano-electro-mechanical system. This allows deterministic and local tuning of SiV optical and spin…

Controlling the contamination of silicon materials by iron, especially dissolved interstitial iron (Fe$_{\mathrm{i}}$), is a longstanding problem with recent developments and several open issues. Among these we have the question whether…

Materials Science · Physics 2018-07-02 Paulo Santos , José Coutinho , Sven Öberg

We have elaborately studied the electronic structure of 555-777 divacancy (DV) defected armchair edged graphene nanoribbon (AGNR) and transport properties of AGNR based two-terminal device constructed with one defected electrode and one N…

Materials Science · Physics 2015-02-27 Soubhik Chakrabarty , A. H. M. Abdul Wasey , Ranjit Thapa , G. P. Das

Light-emitting complex defects in silicon have been considered a potential platform for quantum technologies based on spin and photon degrees of freedom working at telecom wavelengths. Their integration in complex devices is still in its…

The ideal intrinsic barriers to domain switching in c-phase PbTiO_3 (PTO), PbZrO_3 (PZO), and PbZr_{1-x}Ti_xO_3 (PZT) are investigated via first-principles computational methods. The effects of epitaxial strain on the atomic structure,…

Materials Science · Physics 2010-01-16 S. P. Beckman , Xinjie Wang , Karin M. Rabe , David Vanderbilt

Volume increase between the reactants and the products of alkali silica reaction could reach up to 100%. Taking place inside the aggregates, ASR imposes internal pressure on the surrounding material. In the current paper, we study the…

Materials Science · Physics 2021-10-12 Emil R. Gallyamov , Andreas Leemann , Barbara Lothenbach , Jean-Francois Molinari

We report here the first realization of top-down silicon nanowires (SiNW) transduced by both junction-less field effect transistor (FET) and the piezoresistive (PZR) effect. The suspended SiNWs are among the smallest top-down SiNWs reported…

Spin-polarized first-principles calculations have been performed on zigzag Boron-Nitride Nanoribbons (z-BNNRs) with lines of alternating fused pentagon (P) and heptagon (H) rings (Pentagon-Heptagon-line-defect) at single edge as well as at…

Materials Science · Physics 2013-06-24 Sharma SRKC Yamijala , Swapan K Pati

Donor spin states in silicon are a promising candidate for quantum information processing. One possible donor spin readout mechanism is the bound exciton transition that can be excited optically and creates an electrical signal when it…

Mesoscale and Nanoscale Physics · Physics 2023-02-02 Teemu Loippo , Antti Kanniainen , Juha T. Muhonen

Future hadron collider experiments will require sensing materials that withstand stronger radiation fields. Therefore, either a frequent replacement of detectors, a significant increase in radiation hardness of Silicon, or a shift to…

Instrumentation and Detectors · Physics 2025-06-11 Niels Sorgenfrei , Elias Arnqvist , Yana Gurimskaya , Michael Moll , Ulrich Parzefall , Faiza Rizwan , Moritz Wiehe

Bandgap engineering of low-dimensional materials forms a robust basis for advancements in optoelectronic technologies. Platinum diselenide (PtSe2) material exhibits a transition from semi-metal to semiconductor (SM-SC) when going from bulk…

Materials Science · Physics 2024-07-08 Rania Amairi , Adlen Smiri , Sihem Jaziri
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