Ara
Toplam kayıt 20, listelenen: 11-20
NPT Simulation and Hypernetted-Chain Calculations of SrCl2
(Amer Inst Physics, 2013)
Transition to fast-ion conducting phase and liquid phase of SrCl2, was investigated the molecular dynamics simulation in constant pressure-temperature ensemble (NPT) and hypernetted-chain theory using the fully ionic rigid ...
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 ...
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 ...
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 ...
Van der Waals heterostructures of MoS2 and Janus MoSSe monolayers on graphitic boron-carbon-nitride (BC3, C3N, C3N4 and C4N3) nanosheets: a first-principles study
(Iop Publishing Ltd, 2020)
In this work, we extensively investigate the structural and electronic properties of van der Waals heterostructures (HTs) constructed by MoS2/BC3, MoS2/C3N, MoS2/C3N4, MoS2/C4N3 and those using Janus MoSSe instead of ...
Two-dimensional black arsenic for Li-ion battery applications: a DFT study
(Springer, 2019)
Two-dimensional materials have the greatest surface to volume ratio and are sought for a number of applications including electrodes in electrochemical storage. Understanding the mobility and chemical exchange characteristics ...
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 ...
Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties
(Royal Soc Chemistry, 2020)
Using first-principles calculations, we study the effect of embedding various atoms into the nanopore sites of both C6N6 and C6N8 monolayers. Our results indicate that the embedded atoms significantly affect the electronic ...
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 ...
Phase-dependent electronic and magnetic properties of Ti2C monolayers
(Amer Inst Physics, 2020)
Achieving tunable magnetism in low-dimensions is an essential step to realize novel spintronic applications. In this manner, two-dimensional transition metal carbides/nitrides (MXenes) with intrinsic magnetism have attracted ...