First-Principles Study on the MAX Phases Tin+1GaNn (n=1,2, and 3)

Sürücü, Gökhan
Colakoglu, Kemal
Deligoz, Engin
Korozlu, Nurettin
We have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order to examine the stability of these compounds, formation enthalpies, single-crystal elastic constants, and phonon dispersion curves were calculated. We show that all compounds are stable, while alpha-Ti4GaN3 is the most stable. The density of states calculations also demonstrate that all of the compounds are metallic. Additionally, bonding nature and related characteristics such as Mulliken atomic charges and bond overlap populations were investigated. Furthermore, thermodynamic properties were calculated by means of phonon dispersion curves. The results are compared in this work with available experimental values and theoretical calculations.


Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2013-10-01)
The first-principles calculations based on Density Functional Theory (DFT) within generalized gradient approximation (GGA) of Engel-Vosko-Perdew-Wang and modified exact exchange potential of Becke-Johnson have been introduced for the structural and electronic properties of the ScxAl1-xN alloys, respectively. The present lattice constants calculated for the ScAlN alloys and the end compounds (AlN and ScN) are found to be in very good agreement with the available experimental and theoretical ones. The stable ...
First-principles calculations for mechanical and electronic features of strained GaP nanowires
Mohammad, Rezek; Katırcıoğlu, Şenay (World Scientific Pub Co Pte Lt, 2017-03-01)
The mechanical and electronic properties of GaP nanowires are investigated by computing the Young's modulus, Poisson's ratio, energy band gap and effective carrier masses using first-principles calculations based on density functional theory. The wurtzite structural nanowires with diameters upper limited to similar to 27 angstrom are strained by uniaxial strains in the range of -7.5-7.5%. The Young's moduli of nanowires are found to be decreased with increase of the size in the direction of the Young's modu...
A theoretical study of chemical doping and width effect on zigzag graphene nanoribbons
Pekoz, Rengin; Erkoç, Şakir (Elsevier BV, 2009-12-01)
The energetics and the electronic properties of nitrogen- and boron-doped graphene nanoribbons with zigzag edges have been investigated using density functional theory calculations. For the optimized geometry configurations, vibrational frequency analysis and wavefunction stability tests have been carried out. Different doping site optimizations for a model nanoribbon have been performed and formation energy values of these sites revealed that zigzag edgesite for both of the dopants were the most favorable ...
First-Principles Investigation of NOx and SOx Adsorption on Anatase-Supported BaO and Pt Overlayers
Hummatov, Ruslan; GÜLSEREN, Oğuz; ÖZENSOY, EMRAH; Toffoli, Daniele; Toffoli, Hande (2012-03-15)
We present a density functional theory investigation of the adsorption properties of NO and NO2 as well as SO2 and SO3 on BaO and Pt overlayers on anatase TiO2(001) surface. Mono layers, bilayers, and trilayers of BaO grow without strain-induced large scale reconstructions. While the bilayer and trilayer preserve, to a large extent, the NO2 adsorption characteristics of the clean BaO(100) surface, the effect of the support is evident in SO2 and SO3 adsorption energies, which are somewhat reduced with respec...
The Investigation of Electronic, Elastic and Vibrational Properties of an Interlanthanide Perovskite: PrYbO3
The structural, mechanical, electronic and lattice dynamical properties of the PrYbO3 compound from the ABO(3)-type perovskite family have been investigated by performing the first-principles density functional theory calculations using the generalized-gradient approximation (GGA) with corrected Coulomb interactions (GGA+U). Structural parameters, formation energies and phase transition pressures for the five possible phases of this compound have been calculated. Then, the spin-dependent electronic band str...
Citation Formats
G. Sürücü, K. Colakoglu, E. Deligoz, and N. Korozlu, “First-Principles Study on the MAX Phases Tin+1GaNn (n=1,2, and 3),” JOURNAL OF ELECTRONIC MATERIALS, pp. 4256–4264, 2016, Accessed: 00, 2021. [Online]. Available: