Browsing by Author "Aktürk, E."
Now showing items 1-20 of 37
-
Above room temperature ferromagnetism in Gd2B2 monolayer with high magnetic anisotropy
(American Chemical Society, 2020)The realization of 2D ultrathin crystals with a ferromagnetic ground state that is sustainable at room temperature has been a real challenge now. By combining ab initio density functional theory with Monte Carlo simulations, ... -
Adsorption of carbon adatoms to graphene and its nanoribbons
(AIP Publishing, 2011)This paper investigates the adsorption of carbon adatoms on graphene and its nanoribbons using first-principles plane wave calculations within density functional theory. The stability at high carbon adatom coverage, ... -
Chemical and substitutional doping, and anti-site and vacancy formation in monolayer AlN and GaN
(Royal Society of Chemistry, 2018)We investigated the effects of chemical/substitutional doping, hydrogenation, and anti-site and vacancy defects on the atomic, optoelectronic and magnetic properties of AlN and GaN monolayers. Upon doping of selected atoms, ... -
Columnar antiferromagnetic order of a MBene monolayer
(American Physical Society, 2021-04-16)First-principles density functional theory, combined with the Monte Carlo method, predicts that the Fe2B2 monolayer of the MBene family has a stable columnar antiferromagnetic (AFM) ground state. Below the critical ... -
A comparative study of lattice dynamics of three-and two-dimensional MoS2
(American Chemical Society, 2011)This paper presents a comparative study of the lattice dynamics of three-dimensional layered MoS2 and two-dimensional single layer MoS2 based on the density functional theory. A comprehensive analysis of energetics and ... -
Deformed octagon-hexagon-square structure of group-IV and group-V elements and III-V compounds
(American Physical Society, 2019)We report the prediction of a two-dimensional (2D) allotrope common to group-IV and group-V elements and III-V compounds, which consist of two nonplanar atomic layers connected by vertical bonds and form deformed octagon, ... -
Dipeptide adsorption on Si (100)-2x1 asymmetric surface by first principles
(World Scientific Publishing Co. Pte. Ltd, 2010)The adsorption of alanine dipeptide on a Si(100)-2 × 1 asymmetric surface is studied by using pseudopotential plane wave approach based on Density Functional Theory (DFT). Adsorption energies for different surface sites ... -
Effects of adatoms and physisorbed molecules on the physical properties of antimonene
(American Physical Society, 2016)A recent study predicted that a 2D single layer of antimony in buckled honeycomb as well as asymmetric washboard structures, named antimonene, is stable at high temperature and displays semiconducting properties. Based on ... -
Effects of silicon and germanium adsorbed on graphene
(A I P Publishing LLC, 2010)Based on the first-principles plane wave calculations, we studied the adsorption of Si and Geon graphene. We found that these atoms are bound to graphene at the bridge site with a significant binding energy, while many ... -
Exploring the electronic and magnetic properties of new metal halides from bulk to two-dimensional monolayer: RuX3 (X = Br, I)
(Elsevier, 2018)Theoretical and experimental studies present that metal halogens in MX3 forms can show very interesting electronic and magnetic properties in their bulk and monolayer phases. Many MX3 materials have layered structures ... -
First-principles approach to monitoring the band gap and magnetic state of a graphene nanoribbon via its vacancies
(American Physical Society, 2008)Using first-principles plane-wave calculations we predict that electronic and magnetic properties of graphene nanoribbons can be modified by the defect-induced itinerant states. Structure optimization gives rise to significant ... -
First-principles study of the iron pnictide superconductor BaFe2 As2
(American Physical Society, 2009)This paper presents our study on the atomic, electronic, magnetic structures, and phonon modes of the low-temperature orthorhombic phase of undoped BaFe2As2 crystal. The electronic structure is characterized by a sharp ... -
First-principles study of two-and one-dimensional honeycomb structures of boron nitride
(American Physical Society, 2009)This paper presents a systematic study of two- and one-dimensional honeycomb structures of boron nitride BN using first-principles plane-wave method. In order to reveal dimensionality effects, a brief study of all allotropic ... -
Free-standing and supported phosphorene nanoflakes: Shape- and size-dependent properties
(Elsevier, 2020-01-01)The ultra-small sized nanomaterials are important for basic functional components of future nanoelectronics, spintronics and sensor devices. In this study, based on first-principles density functional theory, the free-standing ... -
Functional carbon and silicon monolayers in biphenylene network
(American Chemical Society, 2022-06-28)We investigated the effects of vacancy, void, substitutional impurity, isolated adsorption of selected adatoms, and their patterned coverage on the physical and chemical properties of metallic carbon and silicon monolayers ... -
Functionalization of single-layer nitrogene by vacancy, adatoms, and molecules
(American Chemical Society, 2017-02)Despite its strong N2 molecule, recent studies have shown that nitrogen, the lightest group V element, remains stable in the free-standing, single-layer buckled honeycomb structure with two-dimensional (2D) hexagonal ... -
Fundamentals, progress, and future directions of nitride-based semiconductors and their composites in two-dimensional limit: a first-principles perspective to recent synthesis
(American Institute of Physics Inc., 2018)Potential applications of bulk GaN and AlN crystals have made possible single and multilayer allotropes of these III-V compounds to be a focus of interest recently. As of 2005, the theoretical studies have predicted that ... -
Glycine self-assembled on graphene enhances the solar absorbance performance
(Elsevier, 2019)Despite its high solar absorbance and surface coating abilities, pristine graphene as a semimetal is not promising for photovoltaic applications. In this study, we predict that Glycine (Gly), an amino acid, which is ... -
High-capacity hydrogen storage by metallized graphene
(AIP Publishing, 2008)First-principles plane wave calculations predict that Li can be adsorbed on graphene forming a uniform and stable coverage on both sides. A significant part of the electronic charge of the Li 2s orbital is donated to ... -
Hydrogen storage of calcium atoms adsorbed on graphene: First-principles plane wave calculations
(American Physical Society, 2009)Based on first-principles plane wave calculations, we showed that Ca adsorbed on graphene can serve as a high-capacity hydrogen storage medium, which can be recycled by operations at room temperature. Ca is chemisorbed by ...
