Yazar "Akgenç, Berna" için listeleme

Aluminum and lithium sulfur batteries: a review of recent progress and future directions

Akgenç, Berna; Sarıkurt, Sevil; Yağmurcukardeş, Mehmet; Ersan, Fatih (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

Bafekry, Asadollah; Stampfl, Catherine; Akgenç, Berna; Ghergherehchi, Mitra (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 ...

Density functional theory of cubic zirconia and 6–15 mol% doped yttria-stabilized zirconia: structural and mechanical properties

Akgenç, Berna; Çağın, Tahir (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 ...

Embedding of atoms into the nanopore sites of the C6N6 and C6N8 porous carbon nitride monolayers with tunable electronic properties

Bafekry, Asadollah; Stampfl, Catherine; Akgenç, Berna; Mortazavi, Bohayra; Ghergherehchi, Mitra; Ch V Nguyen (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 ...

First - principles calculations on stability and mechanical properties of various ABO(3) and their alloys

Akgenç, Berna; Kınacı, A.; Taşseven, C.; Çagın, T. (Elsevier Science Sa, 2018)

In this study, we perform first principle calculations based on density functional theory (DFT) to obtain the ground state structural, elastic and dielectric properties of various ABO(3) type ceramics and their {A(x)A'((1-x))}BO3 ...

First-principles investigation of electronic, mechanical and thermoelectric properties of graphene-like XBi (X = Si, Ge, Sn) monolayers

Bafekry, Asadollah; Yağmurcukardeş, Mehmet; Akgenç, Berna; Ghergherehchi, Mitra; Mortazavi, Bohayra (Royal Soc Chemistry, 2021)

Research progress on single layer group III monochalcogenides has been increasing rapidly owing to their interesting physics. Herein, we investigate the dynamically stable single layer forms of XBi (X = Ge, Si or Sn) using ...

Intriguing of two-dimensional Janus surface-functionalized MXenes: An ab initio calculation

Akgenç, Berna (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 ...

Modeling Superionic Behavior of Plutonium Dioxide

Günay, Süleyman Gökhan; Akgenç, Berna; Taşseven, C. (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 ...

Modified Li Chains As Atomic Switches

Wunderlich, Thomas; Akgenç, Berna; Schwingenschlögl, Udo (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 ...

New predicted two-dimensional MXenes and their structural, electronic and lattice dynamical properties

Akgenç, Berna (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 ...

NPT simulation and hypernetted-chain calculations of SrCl 2

Akgenç, Berna; Akdere, Ü.; Günay, S. D; Taşseven, C. (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 ...

NPT Simulation and Hypernetted-Chain Calculations of SrCl2

Akgenç, Berna; Akdere, Ü.; Günay, S. D.; Taşseven, C. (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 ...

Oxygen Vacancies in the Single Layer of Ti(2)CO(2)MXene: Effects of Gating Voltage, Mechanical Strain, and Atomic Impurities

Bafekry, Asadollah; Nguyen, Chuong Van; Stampfl, Catherine; Akgenç, Berna; Ghergherehchi, Mitra (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 ...