Ara
Toplam kayıt 22, listelenen: 1-10
Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties
(2018)
Results of ab-initio density-functional theory calculations within the generalized gradient approximation (GGA-PBE) of structural and mechanical properties of cubic zirconia and yttria-stabilized zirconia (YSZ) with yttria ...
Two-dimensional $Ti_2C$ monolayer (MXene): surface functionalization, induced metal, semiconductor transition
(2019)
Recently, two-dimensional (2D) transition metal carbides and nitrides known as MXenes, have gained a lotof attention because of their tunable electronic and magnetic properties depending on surface functionalization. In ...
Modified Li Chains As Atomic Switches
(2013-09-06)
We present electronic structure and transport calculations for hydrogen and lithium chains, using density functional theory and scattering theory on the Green’s function level, to systematically study impurity effects ...
Oxygen Vacancies in the Single Layer of Ti(2)CO(2)MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities
(Wiley-V C H Verlag Gmbh, 2020)
Herein, using first-principles calculations the structural and electronic properties of the Ti(2)CO(2)MXene monolayer with and without oxygen vacancies are systematically investigated with different defect concentrations ...
Strain and electric field tuning of semi-metallic character WCrCO2 MXenes with dual narrow band gap
(Iop Publishing Ltd, 2020)
Motivated by the recent successful synthesis of double-M carbides, we investigate structural and electronic properties of WCrC and WCrCO2 monolayers and the effects of biaxial and out-of-plane strain and electric field ...
Modeling Superionic Behavior of Plutonium Dioxide
(Walter De Gruyter Gmbh, 2016)
The Bredig transition to the superionic phase indicated with the.-peak in C-p was highly expected for plutonium dioxide (PuO2) as other actinide dioxides. However, least-square fit and local smoothing techniques applied ...
New predicted two-dimensional MXenes and their structural, electronic and lattice dynamical properties
(Pergamon-Elsevier Science Ltd, 2019)
MXenes, transition metal carbides and nitrides, are a bourgeoning class of two-dimensional (2D) materials due to their tunable electronic and magnetic structures, rich surface chemistry and thermal stability. Here, we ...
Intriguing of two-dimensional Janus surface-functionalized MXenes: An ab initio calculation
(Elsevier, 2020)
MXenes, two-dimensional (2D) transition metal carbides and nitrides displaying astonishing properties are emerged as a new class of two-dimensional (2D) layered materials. Motivated by the recent successful synthesis of ...
Aluminum and lithium sulfur batteries: a review of recent progress and future directions
(Iop Publishing Ltd, 2021)
Advanced materials with various micro-/nanostructures have attracted plenty of attention for decades in energy storage devices such as rechargeable batteries (ion- or sulfur based batteries) and supercapacitors. To improve ...
Control of C3N4 and C4N3 carbon nitride nanosheets' electronic and magnetic properties through embedded atoms
(Royal Soc Chemistry, 2020)
In the present work, the effect of various embedded atom impurities on tuning electronic and magnetic properties of C3N4 and C4N3 nanosheets have been studied using first-principles calculations. Our calculations show that ...