Results 11 to 20 of about 19,867 (269)

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

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

Single-Electron Transport through Single Dopants in a Dopant-Rich Environment [PDF]

Physical Review Letters, 2010
We show that single-electron transport through a single dopant can be achieved even in a random background of many dopants without any precise placement of individual dopants. First, we observe potential maps of a phosphorus-doped channel by low-temperature Kelvin probe force microscopy, and demonstrate potential changes due to single-electron trapping
Michiharu, Tabe, Daniel, Moraru, Maciej, Ligowski, Miftahul, Anwar, Ryszard, Jablonski, Yukinori, Ono, Takeshi, Mizuno   +6 more
openaire   +2 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

Defects, diffusion and dopants in Li8SnO6 [PDF]

Heliyon, 2021
Octalithium tin (IV) oxide (Li8SnO6) is an important electrode material considered for lithium ion batteries (LIBs) because of its high lithium content. We employed atomistic simulations to examine the intrinsic defects, diffusion of Li-ions together with their migration energies and solution of potential dopants in Li8SnO6.
Navaratnarajah Kuganathan, Andrei L. Solovjov, Ruslan V. Vovk, Alexander Chroneos   +3 more
openaire   +4 more sources

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