Makale Koleksiyonu
Recent Submissions
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Impact of van der Waals corrected functionals on monolayer GeSe polymorphs: An in-depth exploration
(Elsevier B.V., 2024)A comprehensive ab initio calculations were conducted to analyze the structural, electronic, elastic, and phonon characteristics of monolayer GeSe polymorphs, utilizing various van der Waals corrections. The physical ... -
A first principles study of cubic IrO2 polymorph
(Springer Nature, 2007)We have studied structural, thermodynamic, elastic, and electronic properties of cubic IrO 2 polymorph via ab initio calculations within the LDA and GGA approximations. Basic physical properties, such as lattice constant, ... -
Lattice dynamical calculations for the bcc cerium
(Elsevier, 2005)Lattice dynamical calculations are performed on cerium with bcc structure using the improved third-neighbor Clark–Gazis–Wallis (CGW) model. The theory has been applied to compute the dispersion curves, frequency spectra, ... -
Elastic, electronic, and lattice dynamical properties of CdS, CdSe, and CdTe
(Elsevier, 2006)Ab initio calculations, based on norm-conserving pseudopotentials and density functional theory, have been performed to investigate elastic, electronic and lattice dynamical properties of chalcogenides (CdS, CdSe, and ... -
First-principles studies on structural and electronic properties of ThN
(AIP Publishing, 2007)We present an ab‐initio study of the structural and electronic properties of ThN. The plane‐wave pseudopotential approach to the density‐functional theory within the generalized‐gradient approximation implemented in ... -
The first‐principles calculations on the CuI compounds
(AIP Publishing, 2007)The ab initio total energy calculations, based on norm‐conserving pseudopotentials and density functional theory, have been performed to investigate some structual, elastic, electronic and lattice dynamical properties of ... -
Ab‐Initio total energy calculations on the AlBi compound
(AIP Publishing, 2007)We present the results of the structural, thermodynamical, elastic, and electronic properties of the hypothetical aluminum bismuth (AlBi) compound (III‐V) in zinc‐blende phase by performing ab initio total energy calculations ... -
Structural, elastic and electronic properties of AlN: A first principles study
(Wiley, 2007)The brief results of the first-principles ground-state total energy calculations for aliminium nitrat (AlN) in zincblende and rocksalt structures are presented. Structural, elastic, and electronic calculations are performed ... -
Electronic, elastic, thermodynamical, and dynamical properties of the rock-salt compounds LaAs and LaP
(IOP Publishing, 2007)We have studied the structural, elastic, electronic, thermodynamical and vibrational properties of LaAs and LaP in the rock-salt (B1) structure by performing ab initio calculations within the local-density approximation ... -
Lattice dynamical calculations for the Ta–W alloys
(Elsevier, 2007)Lattice dynamical calculations are performed on Ta–W alloys with bcc structure in various concentrations. We assume ion–ion interaction through the improved third-neighbor Clark–Gazis–Wallis (CGW) model. The theory has ... -
The elastic, electronic, and vibrational properties of pure CdF2: A first-principles study
(Elsevier, 2007)Ab initio calculations, based on density functional theory and norm-conserving pseudopotentials, have been performed to investigate the some structural, elastic, electronic, and lattice-dynamical properties of pure CdF2. ... -
The first principles study on boron bismuth compound
(Elsevier, 2007)We have studied the structural, thermodynamics, elastic, and electronic properties of boron bismuth (BBi) compound in zinc-blende and rock-salt structures by performing ab initio calculations within the local density ... -
The first principles study on the Boron antimony compound
(Elsevier, 2007)We present the results of our calculations on Boron antimony (BSb) compound in zinc-blende (ZB) and rock-salt (RS) structures by performing ab initio calculations within the local density approximation (LDA). Some basic ... -
The structural, elastic, and electronic properties of the pyrite-type phase for SnO2
(Elsevier, 2008)We have studied some structural, thermodynamic, elastic, and electronic properties of pyrite-type SnO2 polymorph by performing ab initio calculations within the LDA approximation. The basic physical properties, in particular ... -
The first-principles study on the LaN
(Elsevier, 2008)We present the results of ab-initio study on the structural, elastic, thermodynamics, and electronic properties of the nonmagnetic Lanthanum nitride (LaN) using the plane-wave pseudopotential approach to the density-functional ... -
Optical Properties of Three-Electron GaAs/AlxGa1−xAs QDs with Finite Confinement Potential
(John Wiley and Sons Inc, 2024)In the case of finite confinement potential, the average energies and corresponding wave functions for the 1s2nl configurations, in which nl = 2s, 2p, 3d, and 4f, of three-electron GaAs/AlxGa1−xAs quantum dot with and ... -
Cross section calculations for deuteron induced reactions of 10,11B and 12C nuclei
(Springer, 2024)In this work, the excitation functions of 10B(d,n)11C, 11B(d,n)12C, 11B(d,2n)11C, 11B(d,p)12B, 12C(d,n)13N, 12C(d,t)11C and 12C(d,α)10B reactions were considered by theoretical models available in EMPIRE 3.2.3, TALYS 1.95 ... -
Spectroscopy of neutron-rich Fe isotopes populated in the 70Zn+238U reaction
(Jagiellonian University, 2024)The excited states of neutron-rich Fe isotopes have been studied through a multinucleon transfer reaction of a 70Zn beam on a 238U target. Unambiguous identification of prompt γ rays belonging to each nucleus was performed ... -
Point-like vacancies in two-dimensional transition metal dichalcogenides
(Institute of Physics, 2024)his study explores the realm of two-dimensional transition metal dichalcogenides (TMDs), examining some of the most prevalent defects. Employing density functional theory, we scrutinize three common defect types across ... -
Systematic analysis of (n,3He) reaction cross sections at 14–15 MeV
(Elsevier Ltd, 2024)Numerous research endeavours have delved into comprehending the dynamics of the (n,3He) reaction cross sections. In this study, a novel and straightforward empirical formula is put forth, aimed at swiftly computing the ...