Journal ArticleDOI
A density functional (PBE, PBEsol, HSE06) study of the structural, electronic and optical properties of the ternary compounds AgAlX 2 (X = S, Se, Te)
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TLDR
In this paper, density functional theory (DFT) calculations for bulk structural, electronic and optical properties of ternary compounds AgAlX2 (X = S, Se, Te) were performed with two flavors of generalised gradient approximations (PBE and PBEsol) and the hybrid functional HSE06.Abstract:
First principles density functional theory (DFT) calculations for bulk structural, electronic and optical properties of ternary compounds AgAlX2 (X = S, Se, Te) were performed with two flavours of generalised gradient approximations (PBE and PBEsol) and the hybrid functional HSE06. Using cohesive energy as a stability criterion, we found that the chalcopyrite structure is the favoured phase for these materials. PBEsol gives structural properties closer to the experimental values when compared to the results of PBE. Tetragonal distortion and anion displacement were calculated and we found them to be the cause of the crystal field splitting. Reduction of the bandgap and band splitting around the Γ in the Brillouin zone was noted when spin-orbit coupling was included in our study especially in the case of AgAlTe2. The HSE06 bandgap and frequency dependent dielectric function were in very good agreement with experimental results. We have also shown that the maximum absorption peak lies in the ultraviolet range irrespective of the functional used. The refractive index is also discussed.read more
Citations
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Gallium-Boron-Phosphide (GaBP$_2$): A New III-V Semiconductor for photovoltaics.
TL;DR: In this paper, a new III-V semiconducting material having an optimal bandgap for high efficient photovoltaics with the chemical composition of Gallium-Boron-Phosphide(GaBP$_2), space group: Pna2$_1$).
Journal ArticleDOI
Structural stability and electronic properties of AgInS 2 under pressure
TL;DR: In this article, the structural, dynamical, mechanical stability and electronic properties of the ternary AgInS2 compounds under pressure were investigated using ab initio density functional theory techniques.
Journal ArticleDOI
Gallium–Boron–Phosphide ( $$\hbox {GaBP}_{2}$$ GaBP 2 ): a new III–V semiconductor for photovoltaics
TL;DR: In this article, a new III-V semiconducting material with an optimal bandgap for high-efficient photovoltaics with the chemical composition of Gallium-Boron-Phosphide (GBP) was discovered.
Journal ArticleDOI
Temperature-induced crystallinity and vibrational properties in samarium orthovanadate
TL;DR: In this paper, density functional theory (DFT) based calculations were used to describe the dynamic properties in Samarium orthovanadate particles and the effect of sintering temperature on the crystallinity was studied in detail through x-ray diffraction and the Rietveld refinement of the obtained XRD data.
Dissertation
Computational study of chalcogenide based solar energy materials
Dongho Nguimdo,Guy Moise +1 more
TL;DR: In this article, a thesis submitted to the Faculty of Science, in fulfilment of the requirements for the degree of Doctor of Philosophy, was submitted to satisfy the requirements of the University of the Witwatersrand.
References
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Journal ArticleDOI
Generalized Gradient Approximation Made Simple
TL;DR: A simple derivation of a simple GGA is presented, in which all parameters (other than those in LSD) are fundamental constants, and only general features of the detailed construction underlying the Perdew-Wang 1991 (PW91) GGA are invoked.
Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.
Georg Kresse,Jürgen Furthmüller +1 more
TL;DR: An efficient scheme for calculating the Kohn-Sham ground state of metallic systems using pseudopotentials and a plane-wave basis set is presented and the application of Pulay's DIIS method to the iterative diagonalization of large matrices will be discussed.
Journal ArticleDOI
From ultrasoft pseudopotentials to the projector augmented-wave method
Georg Kresse,Daniel P. Joubert +1 more
TL;DR: In this paper, the formal relationship between US Vanderbilt-type pseudopotentials and Blochl's projector augmented wave (PAW) method is derived and the Hamilton operator, the forces, and the stress tensor are derived for this modified PAW functional.
Journal ArticleDOI
Special points for brillouin-zone integrations
Hendrik J. Monkhorst,J.D. Pack +1 more
TL;DR: In this article, a method for generating sets of special points in the Brillouin zone which provides an efficient means of integrating periodic functions of the wave vector is given, where the integration can be over the entire zone or over specified portions thereof.
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