Zobrazeno 1 - 10
of 29
pro vyhledávání: '"Ali H"'
Publikováno v:
Journal of Alloys and Compounds. 771:607-613
The influence of phase transition on the electronic structure and the optical properties of BaThO3 is investigated by means of density functional theory. At room temperature BaThO3 is stable in the Pbnm phase, whereas it is stable in the Ibmm phase a
Publikováno v:
Journal of Alloys and Compounds. 859:157776
Graphene/MoS2 heterostructure (G/MS-H) has distinctive and superlative electronic properties as it contains features of both graphene and MoS2. Our first-principles calculations reveal this heterostructure has a little bandgap (40 meV) and zero magne
Autor:
Ali H. Reshak
Publikováno v:
Journal of Alloys and Compounds. 711:229-234
Comprehensive spin-polarized calculations were performed for the recently synthesized antiferromagnetic CaCoSO single crystal based on the full-potential method plus Hubbard Hamiltonian. The experimental lattice parameters of the CaCoSO single crysta
Publikováno v:
Journal of Alloys and Compounds. 689:885-893
We report on a comprehensive theoretical investigation of the physical properties of the cubic MgCu2-type binary Laves phases TbCo2 and TbFe2 compounds. The density functional full-potential linearized augmented planewave (FP-LAPW) method was used. W
Publikováno v:
Journal of Alloys and Compounds. 835:155325
We report the tunable magnetic properties of L10-FeNi via inducing tetragonal distortion with interstitial doping. For this, we have performed full potential calculations of L10-FeNi with interstitial N-doping within generalized gradient approximatio
Autor:
Ali H. Reshak
Publikováno v:
Journal of Alloys and Compounds. 670:1-11
The full potential method within the recently modified Becke-Johnson potential explore that the Ba 2 Cd 2 Pn 3 ( Pn = As and Sb) compounds are narrow band gap semiconductors of about 0.49 and 0.32 eV, which confute the finding of the previous TB-LMTO
Publikováno v:
Journal of Alloys and Compounds. 667:151-157
First-principles calculations are carried out to perform the structural properties using two dimensional search of equation of state (EOS), elastic constants and thermodynamic properties for zinc-blende (ZB) and wurtzite (WZ) phases of CdSexTe1−x a
Publikováno v:
Journal of Alloys and Compounds. 663:100-106
It is an important issue to induce the magnetic channel and band gap in pristine graphene by creating monovacancies. However, the graphene containing monovacancies is not found to be truly half metallic. The tuning of its electronic properties via C/
Autor:
Ali H. Reshak
Publikováno v:
Journal of Alloys and Compounds. 660:1-10
The influence of the compression mechanism on the unit cell of CrF3 is investigated by means of density functional theory. The experimental lattice parameters under different pressure values starting from the ambient pressure up to 9.12 GPa were opti
Publikováno v:
Journal of Alloys and Compounds. 649:1300-1305
First-principles study for the electronic and magnetic properties of Cr atom doping in lower layer of AB bernal stacked bilayer graphene (BLG) is presented. This doping is analysed in three different configurations; (i) Hollow type (above the centre