Yazar "Akgenç, Berna" için Makale Koleksiyonu listeleme
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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 ... -
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 ... -
Phase-dependent electronic and magnetic properties of Ti2C monolayers
Akgenç, Berna; Moğulkoç, A.; Durgun, E. (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 ... -
Prediction of monoclinic single-layer Janus Ga2TeX (X = S and Se): Strong in-plane anisotropy
Yağmurcukardeş, M.; Moğulkoç, Y.; Akgenç, Berna; Moğulkoç, A.; Peeters, F. M. (Amer Physical Soc, 2021)By using density functional theory (DFT) based first-principles calculations, electronic, vibrational, piezo-electric, and optical properties of monoclinic Janus single-layer Ga2TeX (X = S or Se) are investigated. The ... -
Strain and electric field tuning of semi-metallic character WCrCO2 MXenes with dual narrow band gap
Bafekry, Asadollah; Akgenç, Berna; Ghergherehchi, M.; Peeters, F. M. (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 ... -
Surface functionalization of the honeycomb structure of zinc antimonide (ZnSb) monolayer: A first-Principles study
Bafekry, Asadollah; Shahrokhi, M.; Yağmurcukardeş, Mehmet; Gogova, D.; Ghergherehchi, M.; Akgenç, Berna; Feghhi, S. A. H. (Elsevier, 2021)Structural, electronic, optic and vibrational properties of Zinc antimonide (ZnSb) monolayers and their func-tionalized (semi-fluorinated and fully chlorinated) structures are investigated by means of the first-principles ... -
Thermophysical Properties of α-Pu2O3: A New Potential Model
?-Pu2O3 is an important material among plutonium based materials in nuclear industry. Pure plutonium surfaces quickly oxidizes into ?-Pu2O3 and PuO2 which are in the form of layers one on another [1]. Here we have ... -
Tunable electronic and magnetic properties of graphene/carbon-nitride van der Waals heterostructures
Bafekry, Asadollah; Akgenç, Berna; Shayesteh, S. Farjami; Mortazavi, B. (Elsevier, 2020)In this paper, we explore the electronic properties of C3N, C3N4 and C4N3 and graphene (Gr) van der Waals heterostructures by conducing extensive first-principles calculations. The acquired results show that these ... -
Tuning of electronic structure, magnetic phase, and transition temperature in two-dimensional Cr-based Janus MXenes
Akgenç, Berna; Vatansever, E.; Ersan, F. (Amer Physical Soc, 2021)Two-dimensional (2D) transition metal carbides and nitrides, called as MXenes, displaying astonishing properties are emerged as a new class of 2D layered materials. In this study, we have studied the structural, electronic, ... -
Tuning the structural, electronic and dynamical properties of Janus M4X3Y3 (M = Pd, Ni and Co; X,Y = S, Se and Te) monolayers: a DFT study
Eren, İsmail; Akgenç, Berna (Royal Soc Chemistry, 2021)Based on density functional theory, the structural, electronic and vibrational properties of two-dimensional transition metal chalcogenides M2X3 and their Janus type M4X3Y3, where M = Pd, Co and Ni and X = Se, S and Te, ... -
Two-dimensional $Ti_2C$ monolayer (MXene): surface functionalization, induced metal, semiconductor transition
Akgenç, Berna (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 ...