#Structuralfunctional theory code#
#Structuralfunctional theory plus#

B 62(12), 7998 (2000)īouhmaidi, S., Marjaoui, A., Talbi, A., Zanouni, M., Nouneh, K., Setti, L.: A DFT study of electronic, optical and thermoelectric properties of Ge-halide perovskites CsGeX3 (X = F, Cl and Br). 26, 8022–8028 (2015)īertsch, G.F., Iwata, J.I., Rubio, A., Yabana, K.: Real-space, real-time method for the dielectric function. Elsevier, New YorkĪziz, S.B., Ahmed, H.M., Hussein, A.M., Fathulla, A.B., Wsw, R.M., Hussein, R.T.: Tuning the absorption of ultraviolet spectra and optical parameters of aluminum doped PVA based solid polymer composites. 95(7), 075705 (2020c)Īli, M.A., Alothman, A.A., Mushab, M., Khan, A., Faizan, M.: DFT Insight into structural, electronic, optical and thermoelectric properties of eco-friendly double perovskites Rb2GeSnX6 (X= Cl, Br) for green energy generation.

#Structuralfunctional theory plus#

Plus 135(3), 309 (2020b)Īli, M.A., Ullah, R., Dar, S.A., Murtaza, G., Khan, A., Mahmood, A.: Modeling of structural, elastic, mechanical, acoustical, electronic and thermodynamic properties of XPdF3 (X= Rb, Tl) perovskites through density functional theory. 120(7), e26141 (2020a)Īli, M.A., Ullah, R., Murad, S., Dar, S.A., Khan, A., Murtaza, G., Laref, A.: Insight into pressure tunable structural, electronic and optical properties of via DFT calculations. Express 6(6), 065905 (2019)Īli, M.A., Alam, N., Meena, Ali, S., Dar, S.A., Khan, A., Laref, A.: A theoretical study of the structural, thermoelectric, and spin-orbit coupling influenced optoelectronic properties of CsTmCl3 halide perovskite. The findings suggest that triple perovskites may be a promising candidate for optoelectronic and thermoelectric applications.Īli, M.A., Wahab, A., Murtaza, G., Khan, A.: First principles calculations for structural, elastic, mechanical, electronic and optical properties of CsYbCl3. Finally, the Seebeck coefficient, electrical conductivity, thermal conductivity, power factor, and figure of merit have been calculated to investigate the thermoelectric efficiency of the triple perovskites based on semi-classical Boltzmann theory.

Our investigation into the optical characteristics of these materials suggests they could be promising candidates for application in optoelectronic devices.

Absorption and optical conduction are observed to occur in the UV region, and all investigated materials are transparent to low-energy photons. We also calculate the density of states (DOS) for both materials, and our results for the energies of the band gaps agree with those from the band structure. Band gaps of 1.5–3.2 eV for Ba 3CaAx 2O 9 (Ax = Nb, Mo, Rh) indicate that they are indirect semiconductors. We used the proposed mBJ+U potential to assess the properties of the present materials, providing insight into their nature. Structurally stable compounds Ba 3CaAx 2O 9 have a tolerance factor of 0.7, 1.1, and 0.9, respectively, and a formation energy of −3.04 eV, −1.98, and −1.12 eV. We used the Birch-Murnaghan fit, tolerance factor, and formation energy to determine the structural stability of these materials.

#Structuralfunctional theory code#

To improve the performance of materials, we employ first-principles techniques based on density functional theory (DFT) implemented in the Wien 2k code to study perovskites Ba 3CaAx 2O 9.