Results 11 to 20 of about 20,036 (269)

Defects and Dopants in CaFeSi₂O₆: Classical and DFT Simulations

Energies, 2020
Calcium (Ca)-bearing minerals are of interest for the design of electrode materials required for rechargeable Ca-ion batteries. Here we use classical simulations to examine defect, dopant and transport properties of CaFeSi2O6.
Navaratnarajah Kuganathan, Alexander Chroneos   +1 more
doaj   +1 more source

Role of the Dopant in the Superconductivity of Diamond [PDF]

Physical Review Letters, 2004
We present an {\it ab initio} study of the recently discovered superconductivity of boron doped diamond within the framework of a phonon-mediated pairing mechanism. The role of the dopant, in substitutional position, is unconventional in that half of the coupling parameter $λ$ originates in strongly localized defect-related vibrational modes, yielding ...
Blase, Xavier, Adessi, Christophe, Connétable, D.   +2 more
openaire   +5 more sources

Preferential Positioning of Dopants and Co-Dopants in Embedded and Freestanding Si Nanocrystals [PDF]

Journal of the American Chemical Society, 2014
In this work we aim at understanding the effect of n-type and p-type substitutional doping in the case of matrix-embedded and freestanding Si nanocrystals. By means of ab-initio calculations we identify the preferential positioning of the dopants and its effect on the structural properties with respect to the undoped case. Subsequently, we consider the
GUERRA, Roberto, OSSICINI, Stefano
openaire   +4 more sources

Intrinsic Defects, Diffusion and Dopants in AVSi₂O₆ (A = Li and Na) Electrode Materials

Batteries, 2022
The alkali metal pyroxenes of the AVSi2O6 (A = Li and Na) family have attracted considerable interest as cathode materials for the application in Li and Na batteries.
Navaratnarajah Kuganathan
doaj   +1 more source

Defect Properties and Lithium Incorporation in Li₂ZrO₃

Energies, 2021
Lithium zirconate is a candidate material in the design of electrochemical devices and tritium breeding blankets. Here we employ an atomistic simulation based on the classical pair-wise potentials to examine the defect energetics, diffusion of Li-ions ...
Kobiny Antony Rex, Poobalasuntharam Iyngaran, Navaratnarajah Kuganathan, Alexander Chroneos   +3 more
doaj   +1 more source

Computational Investigation of a NASICON-Type Solid Electrolyte Material LiGe₂(PO₄)₃

Sustainable Chemistry, 2022
Phosphate-based electrolyte materials are of great interest in the field of Li-ion batteries due to their rigid structural integrity. LiGe2(PO4)3 is a NASICON-type phosphate material with high thermal and electrochemical stability.
Navaratnarajah Kuganathan, Kobiny Antony Rex, Poobalasuntharam Iyngaran   +2 more
doaj   +1 more source

Mg₆MnO₈ as a Magnesium-Ion Battery Material: Defects, Dopants and Mg-Ion Transport

Energies, 2019
Rechargeable magnesium ion batteries have recently received considerable attention as an alternative to Li- or Na-ion batteries. Understanding defects and ion transport is a key step in designing high performance electrode materials for Mg-ion batteries.
Navaratnarajah Kuganathan, Evangelos I. Gkanas, Alexander Chroneos   +2 more
doaj   +1 more source

Multivariate Analysis on a Complex, Rare-Earth Doped Alumina Database with Fractal Dimension as a Microstructural Quantifier

Fractal and Fractional, 2023
Alumina ceramics were obtained from three different alumina sources, A1–A3, with various rare-earth dopants (La2O3–La, Nd2O3–Nd, and Y2O3–Y), concentration levels (500 and 1000 ppm) and synthesizing routes (1500 °C, 1815 °C and cold plasma-P). Absorption
Zeno Dorian Ghizdavet, Adrian Volceanov, Enikő Volceanov   +2 more
doaj   +1 more source

A Computational Study of Defects, Li-Ion Migration and Dopants in Li₂ZnSiO₄ Polymorphs

Crystals, 2019
Lithium zinc silicate, Li2ZnSiO4, is a promising ceramic solid electrolyte material for Li-ion batteries. In this study, atomistic simulation techniques were employed to examine intrinsic defect processes; long range Li-ion migration paths, together with
Dilki Perera, Sashikesh Ganeshalingam, Navaratnarajah Kuganathan, Alexander Chroneos   +3 more
doaj   +1 more source

Design and Characterization of a Sharp GaAs/Zn(Mn)Se Heterovalent Interface: A Sub-Nanometer Scale View

Nanomaterials, 2020
The distribution of magnetic impurities (Mn) across a GaAs/Zn(Mn)Se heterovalent interface is investigated combining three experimental techniques: Cross-Section Scanning Tunnel Microscopy (X-STM), Atom Probe Tomography (APT), and Secondary Ions Mass ...
Davide F. Grossi, Sebastian Koelling, Pavel A. Yunin, Paul M. Koenraad, Grigory V. Klimko, Sergey V. Sorokin, Mikhail N. Drozdov, Sergey V. Ivanov, Alexey A. Toropov, Andrei Y. Silov   +9 more
doaj   +1 more source