Search results

Sort By:

Limit search:

First-principles investigation of structural, electronic, optical and dynamical properties in CsAu

100%

Erdinc B., Soyalp F., Akkus H.

Open Physics

2011

vol. 9

issue 5

1315-1320

The structural, electronic, optical and dynamical properties of CsAu compound in the CsCl(B2) phase were investigated using the density functional theory (DFT) within the generalized gradient approximation (GGA). The calculated lattice constant, static bulk modulus and first-order pressure derivative of the bulk modulus are reported and compared with previous experimental and theoretical calculations. The calculated electronic band structure for this compound is in good agreement with available theoretical and experimental studies. The present band calculation indicates that CsAu compound has an indirect gap at R→X points. Furthermore, the linear photon-energy-dependent dielectric functions have been calculated. For the first time, the electronic structure results are used, within the implementation of a linear-response technique, for calculations of phonon properties.

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study

76%

Gulebaglan S., Dogan E., Aycibin M., Secuk M., Erdinc B., Akkus H.

Open Physics

2013

vol. 11

issue 12

1680-1685

Using the first-principles band-structure method, we have calculated the structural and electronic properties of zincblende TlAs, TlP, GaAs and GaP compounds and their new semiconductor TlxGa1−x AsyP1−y quaternary alloys. Structural properties of these semiconductors are obtained with the Perdew and Wang local-density approximation. The lattice constants of TlxGa1−x As, TlxGa1−x P ternary and TlxGa1−x AsyP1−y quaternary alloys were composed by Vegard’s law. Our investigation on the effect of the doping (Thallium and Arsenic) on lattice constants and band gap shows a non-linear dependence for TlxGa1−x AsyP1−y quaternary alloys. The band gap of TlxGa1−x AsyP1−y , E g(x, y) concerned by the compositions x and y. To our awareness, there is no theoretical survey on TlxGa1−x AsyP1−y quaternary alloys and needs experimental verification.

Refine search results

2 Open Physics

1 2013

1 2011

2 Akkus H.

2 Erdinc B.

1 Aycibin M.

1 Dogan E.

1 Gulebaglan S.

1 Secuk M.

1 Soyalp F.

Search results

First-principles investigation of structural, electronic, optical and dynamical properties in CsAu

Structural and electronic properties of zincblende phase of TlxGa1−x AsyP1−y quaternary alloys: First-principles study