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Register a new userCd acceptors in $Ga_2O_3$, an atomistic view
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Added by
Marcelo Baptista Barbosa
Publication date
2019
fields
Physics
and research's language is
English
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Finding suitable p-type dopants, as well as reliable doping and characterization methods for the emerging wide bandgap semiconductor $beta$-$Ga_2O_3$ could strongly influence and contribute to the development of the next generation of power electronic. In this work, we combine easily accessible ion implantation, diffusion and nuclear transmutation methods to properly incorporate the Cd dopant into the $beta$-$Ga_2O_3$ lattice, being subsequently characterized at the atomic scale with the Perturbed Angular Correlation (PAC) technique and Density Functional Theory (DFT) simulations. The acceptor character of Cd in $beta$-$Ga_2O_3$ is demonstrated, with Cd sitting in the octahedral Ga site in the negative charge state, showing no evidence of polaron deformations nor extra point defects nearby. Furthermore, thermally activated free electrons were observed for temperatures above ~648 K with an activation energy of 0.54(1) eV. At lower temperatures the local electron transport is dominated by a tunneling process between defect levels and the Cd probe.
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An approach is presented for the atomistic study of phonon transport in real dielectric nanowires via Green functions. The formalism is applied to investigate the phonon flow through nanowires coated by an amorphous material. Examples for a simple model system, and for real Si nanowires coated by silica are given. New physical results emerge for these systems, regarding the character of the transition from ballistic to diffusive transport, the low temperature thermal conductance, and the influence of the wire-coating interface on the thermal transport. An efficient treatment of phonon scattering by the amorphous coating is also developed, representing a valuable tool for the investigation of thermal conduction through amorphous-coated nanowires.
The electrical field gradient (EFG), measured e.g. in perturbed angular correlation (PAC) experiments, gives particularly useful information about the interaction of probe atoms like 111In / 111Cd with other defects. The interpretation of the EFG is, however, a difficult task. This paper aims at understanding the interaction of Cd impurities with vacancies and interstitials in Si and Ge, which represents a controversial issue. We apply two complementary ab initio methods in the framework of density functional theory (DFT), (i) the all electron Korringa-Kohn-Rostoker (KKR) Greenfunction method and (ii) the Pseudopotential-Plane-Wave (PPW) method, to search for the correct local geometry. Surprisingly we find that both in Si and Ge the substitutional Cd-vacancy complex is unstable and relaxes to a split-vacancy complex with the Cd on the bond-center site. This complex has a very small EFG, allowing a unique assignment of the small measured EFGs of 54MHz in Ge and 28MHz in Si. Also, for the Cd-selfinterstitial complex we obtain a highly symmetrical split configuration with large EFGs, being in reasonable agreement with experiments.
Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a simple periodic stacking of a unit cell. The simulations reveal that the basic building units of the structures also govern their fracture behaviour. Atoms in the Laves phase play a comparable role to the clusters in the quasicrystal. Although the latter are not rigid units, they have to be regarded as significant physical entities.
Driven by the unprecedented computational power available to scientific research, the use of computers in solid-state physics, chemistry and materials science has been on a continuous rise. This review focuses on the software used for the simulation of matter at the atomic scale. We provide a comprehensive overview of major codes in the field, and analyze how citations to these codes in the academic literature have evolved since 2010. An interactive version of the underlying data set is available at https://atomistic.software .
The Landau-Lifshitz (LL) equation, originally proposed at the macrospin level, is increasingly used in Atomistic Spin Dynamic (ASD) models. The models are based on a spin Hamiltonian featuring atomic spins of fixed length, with the exchange introduced using the Heisenberg formalism. ASD models are proving a powerful approach to the fundamental understanding of ultrafast magnetisation dynamics, including the prediction of the thermally induced magnetisation switching phenomenon in which the magnetisation is reversed using an ultrafast laser pulse in the absence of an externally applied field. The paper outlines the ASD model approach and considers the role and limitations of the LL equation in this context.
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