Zobrazeno 1 - 10
of 672
pro vyhledávání: '"quantum ESPRESSO"'
Publikováno v:
Annals of West University of Timisoara: Physics, Vol 66, Iss 1, Pp 251-253 (2024)
We would like to correct some inaccuracies in our previous paper “STRUCTURAL AND THERMODYNAMIC PROPERTIES OF Cu2ZnSnS4 MATERIAL: THEORETICAL PREDICTION”, Annals of West University of Timisoara-Physics, 65 (2023) 160-170. https://doi.org/10.2478/a
Externí odkaz:
https://doaj.org/article/a716c5796f204fef819252dab507061c
Autor:
Redi Kristian Pingak, Zakarias Seba Ngara, Albert Zicko Johannes, Minsyahril Bukit, Jehunias Leonidas Tanesib, Fidelis Nitti, Hery Leo Sianturi, Bartholomeus Pasangka
Publikováno v:
Indonesian Journal of Chemistry, Vol 24, Iss 5, Pp 1412-1428 (2024)
The ABX3 perovskite materials have recently emerged as one of the most promising materials for optoelectronic applications. In the present study, novel perovskites in the form of InZnCl3 and InCdCl3 are computationally investigated to determine their
Externí odkaz:
https://doaj.org/article/ada1bfd6b89a41c38850a5cd48888432
Autor:
Redi Kristian Pingak, Amine Harbi, Soukaina Bouhmaidi, Albert Z. Johannes, Nikodemus U.J. Hauwali, Wahidullah Khan, Fidelis Nitti, David Tambaru, M. Moutaabbid, Larbi Setti
Publikováno v:
Chemical Physics Impact, Vol 9, Iss , Pp 100749- (2024)
This study aims to investigate the structural, mechanical, optical, electronic, and thermoelectric properties of novel double perovskites Tl2GeCl6 and Tl2GeBr6. The Quantum Espresso code was employed to perform the Density Functional Theory (DFT) cal
Externí odkaz:
https://doaj.org/article/beda5bd1a00a42568aab36b3a80d94a9
Autor:
Dhakshayani, Y., Kalpana, G. ⁎
Publikováno v:
In Materials Today Communications January 2025 42
Autor:
Hossain, Md. Tanvir a, Akter, Tasmi a, Islam, Jahirul a, ⁎, Shuvo, Md. Al-Amin Bhuiyan a, Hossain, Kamal b, Hossain, Md. Adil a
Publikováno v:
In Materials Science in Semiconductor Processing 15 March 2025 188
Publikováno v:
Bulletin of Chemical Reaction Engineering & Catalysis, Vol 19, Iss 1, Pp 32-46 (2024)
In this computational study, the preferential adsorption and co-adsorption sites of various chemical species (N, O, and NO) on the Pt (111) and Rh3Pt (111) surfaces were identified. The preferential adsorption site for NO and co-adsorption sites for
Externí odkaz:
https://doaj.org/article/d1f791625a5b476cbabcbe593632eb47
Publikováno v:
Annals of West University of Timisoara: Physics, Vol 65, Iss 1, Pp 160-170 (2023)
The present work aims to investigate the structural and thermodynamic properties of homogenous tetragonal Cu2ZnSnS4 (CZTS) absorber material in Kesterite phase using first-principle calculations based on density functional theory (DFT). This approach
Externí odkaz:
https://doaj.org/article/a8b8ab748cbf4818992aec05a5b7b5a9
Autor:
Mohammad Hossein Sahafi, Omid Akhavan
Publikováno v:
فیزیک کاربردی ایران, Vol 13, Iss 3, Pp 7-24 (2023)
In this paper, we use density functional theory and first-principles calculations to evaluate the structural, dynamic, and thermophysical properties of thorium phosphide. The structural properties including lattice constant (a0), bulk modulus (B0), a
Externí odkaz:
https://doaj.org/article/5f133d63180d4a6d8b3d71e5d13a7c8e
Autor:
Redi Kristian Pingak, Soukaina Bouhmaidi, Larbi Setti, Bartholomeus Pasangka, Bernandus Bernandus, Hadi Imam Sutaji, Fidelis Nitti, Meksianis Zadrak Ndii
Publikováno v:
Indonesian Journal of Chemistry, Vol 23, Iss 3, Pp 843-862 (2023)
This study reports for the first time the theoretical prediction of structural, electronic, elastic and optical properties of cubic BaLiCl3, BaLiBr3, and BaLiI3 perovskites. The corresponding properties of the well-known BaLiF3 are also theoretically
Externí odkaz:
https://doaj.org/article/da1f7ef57a314ef0bcc344998ea5c20b
Autor:
A.D. Kudaibergen, Zh.B. Kuspanov, A.N. Issadykov, R.E. Beisenov, Z.A. Mansurov, M.A. Yeleuov, Ch.B. Daulbayev
Publikováno v:
Eurasian Chemico-Technological Journal, Vol 25, Iss 3 (2023)
SrTiO3-based photocatalysts have become widely used due to their excellent properties such as high thermal stability, photocorrosion resistance, and stable structure that can be modified by doping and making composites. In this work, SrTiO3 powder wa
Externí odkaz:
https://doaj.org/article/43dc17925ab44eaeacffbfe05feccb6d