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First-principles atomistic molecular dynamics simulation in the micro-canonical and canonical ensembles has been used to study the diffusion of interstitial hydrogen in $\alpha$-iron. Hydrogen to Iron ratios between $\theta=1/16 and 1/2…

Materials Science · Physics 2011-06-03 J. Sanchez , F. Fullea , M. C. Andrade , P. L. de Andres

Experimental diffraction patterns produced by grazing scattering of fast helium atoms from a Ag(110) surface are used as a sensitive tool to test both the scattering and the potential models. To describe the elastic collision process we…

Atomic Physics · Physics 2013-03-12 C. A. Ríos Rubiano , G. A. Bocan , M. S. Gravielle , N. Bundaleski , H. Khemliche , P. Roncin

The method of perturbed angular correlation (PAC) was used to determine lattice locations of 111In impurity probe atoms present in extreme dilution in the intermetallic compound FeGa3. In slightly Ga-poor samples, probes were found to…

Materials Science · Physics 2014-03-27 Xiangyu Yin , Gary S. Collins

Elemental gallium can exist in several phases under ambient conditions. The stable $\alpha$ phase has a superconducting transition temperature, $T_c$, of 0.9~K. By contrast, the $T_c$ of the metastable $\beta$ phase is around 6~K. To…

Superconductivity · Physics 2021-08-23 Yundi Quan , Peter J. Hirschfeld , Richard G. Hennig

The effect of pressure on acceptor levels and hole scattering mechanisms in p-GaSe is investigated through Hall effect and resistivity measurements under quasi-hydrostatic conditions up to 4 GPa. The pressure dependence of the hole…

Materials Science · Physics 2015-06-25 Daniel Errandonea , J. F. Sánchez-Royo , A. Segura , A. Chevy , L. Roa

Diffusion of native defects such as vacancies and their interactions with impurities are fundamental in semiconductor crystal growth, device processing, and long-term aging of equilibration and transient diffusion of vacancies are rarely…

The doping efficiency of lithium deposited at cryogenic temperatures on epitaxial and CVD monolayer graphene has been investigated under ultra-high vacuum conditions. Change of charge carrier density was monitored by gate voltage shift of…

Mesoscale and Nanoscale Physics · Physics 2016-11-15 Ali Khademi , Ebrahim Sajadi , Pinder Dosanjh , Doug Bonn , Joshua A. Folk , Alexander Stöhr , Stiven Forti , Ulrich Starke

$\beta$-Ga$_2$O$_3$ is a leading ultra-wide band gap semiconductor, but its performance depends on precise control over dopant incorporation and stability. In this work, we use first-principles calculations to systematically assess the…

Materials Science · Physics 2025-07-02 Channyung Lee , Michael A. Scarpulla , Elif Ertekin , Joel B. Varley

We study the stability and electronic properties of intrinsic point defects, vacancy and self-interstitial, in mono- and bi-layer phosphorene. We calculate the formation energies, quasiparticle defect states and charge transition levels…

Materials Science · Physics 2020-07-01 Sudipta Kundu , Mit H. Naik , Manish Jain

Magnetic properties of thin (Ga,Mn)As layers improve during annealing by out-diffusion of interstitial Mn ions to a free surface. Out-diffused Mn atoms participate in the growth of a Mn-rich surface layer and a saturation of this layer…

Materials Science · Physics 2015-05-28 L. Horák , J. Matějová , X. Martí , V. Holý , V. Novák , Z. Šobáň , S. Mangold , F. Jiménez-Villacorta

Inelastic electron scattering is applied to investigate the impact of potassium intercalation on the charge carrier plasmon energy and dispersion in the charge-density wave (CDW) bearing compound 2H-tantalum-diselenide. We observe an…

Strongly Correlated Electrons · Physics 2013-05-17 Andreas König , Roman Schuster , Martin Knupfer , Bernd Büchner , Helmuth Berger

Gap plasmonics deals with the properties of surface plasmons in the narrow region between two metallic nanoparticles forming the gap. For sub-nanometer gap distances electrons can tunnel between the nanoparticles leading to the emergence of…

Mesoscale and Nanoscale Physics · Physics 2016-11-23 Ulrich Hohenester , Claudia Draxl

Diffusion of dopants in rutile is the fundamental process that determines the performance of many devices in which rutile is used. The diffusion behavior is known to be highly sample-dependent, but the reasons for this are less well…

Materials Science · Physics 2017-08-09 Linggang Zhu , Graeme J. Ackland , Qing-Miao Hu , Jian Zhou , Zhimei Sun

Realization of superconductivity in Group IV semiconductors could have a strong impact in the direction quantum technologies will take in the future. Therefore, it is imperative to understand the nature of the superconducting phases in…

Understanding the complex anisotropic acoustic propagation in crystals is crucial for optimizing the performance of surface and bulk acoustic wave devices. Here, we investigate the anisotropy and coupling of GHz acoustic modes in (001)-cut…

We present detailed Raman studies of graphene deposited on gallium nitride nanowires with different variations in height. Our results show that different density and height of nanowires being in contact with graphene impact graphene…

We study diffusion of self-interstitial atoms (SIAs) in vanadium via molecular dynamics simulations. The <111>-split interstitials are observed to diffuse one-dimensionally at low temperature, but rotate into other <111> directions as the…

In this paper we present a thorough first-principles based density functional theory study of the structural stability, electronic, magnetic, and optical properties of pristine and doped gallium phosphide (GaP) monolayers. The pristine GaP…

Materials Science · Physics 2023-09-26 Khushboo Dange , Rachana Yogi , Alok Shukla

Using density-functional calculations, we show that electron or hole doped graphene can strongly change the mobility of adsorbed atoms H and O. Interestingly, charge doping affects the diffusion of H and O in the opposite way, namely,…

Computational Physics · Physics 2016-08-04 Manh-Thuong Nguyen , Pham Nam Phong

We identify a possible mechanism of the plasmon instabilities in periodically gated two-dimensional electron systems with a modulated electron density (plasmonic crystals) under direct current. The instability occurs due to the amplified…

Mesoscale and Nanoscale Physics · Physics 2017-01-06 Aleksandr S. Petrov , Dmitry Svintsov , Victor Ryzhii , Michael S. Shur