Výsledky vyhledávání - "R. M. A. Khalil"

Akademický článek

DFT based first principles study of novel combinations of perovskite‐type hydrides XGaH3 (X = Rb, Cs, Fr) for hydrogen storage applications

Autor: R. M. Arif Khalil, Shafqat Hayat, Muhammad Iqbal Hussain, Anwar Manzoor Rana, Fayyaz Hussain

Publikováno v: AIP Advances, Vol 11, Iss 2, Pp 025032-025032-14 (2021)

Hydrogen storage has become a challenge for researchers of this era because it is a cheap, clean, and non-pollutant element existing in nature. The current study has been performed in order to calculate the structural, electronic, optical, and magnet

Externí odkaz: https://doaj.org/article/42e8588a386c466294f1b27c958a4726

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DFT-based study of the structural, optoelectronic, mechanical and magnetic properties of Ti3AC2 (A = P, As, Cd) for coating applications

Autor: R. M. Arif Khalil, Muhammad Iqbal Hussain, Nadia Luqman, Fayyaz Hussain, Anwar Manzoor Rana, Muhammad Saeed Akhtar, Rana Farhat Mehmood

Publikováno v: RSC Advances. 12:4395-4407

The first-principles approach has used the Perdew–Burke–Ernzerhof exchange-correlation functional of generalized gradient approximation along with the Hubbard parameter to study various properties of titanium-based MAX materials Ti3AC2 (A = P, As

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::18e71a3c757ce810aa7b1447f2622758
https://doi.org/10.1039/d1ra07856a

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Akademický článek

Investigations of structural, electronic and optical properties of TM-GaO3 (TM = Sc, Ti, Ag) perovskite oxides for optoelectronic applications: a first principles study

Autor: Muhammad Iqbal Hussain, R M Arif Khalil, Fayyaz Hussain, Muhammad Imran, Anwar Manzoor Rana, Sungjun Kim

Publikováno v: Materials Research Express, Vol 7, Iss 1, p 015906 (2020)

We have examined structural, electronic and optical properties of TM-GaO _3 (TM = Sc, Ti, Ag) perovskite oxides by means of first Principles study based on density functional theory (DFT). TM represents transition metal elements. To investigate struc

Externí odkaz: https://doaj.org/article/381060c2ae604ecb8b3cbef173931783

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FIRST-PRINCIPLES SIMULATION: STUDY OF THE STRUCTURAL, ELECTRONIC, MECHANICAL AND OPTICAL PROPERTIES OF DISULFIDE XS2 (X=Ta, Ti) COMPOUNDS FOR OPTOELECTRONIC APPLICATIONS

Autor: R. M. ARIF KHALIL, MUHAMMAD IQBAL HUSSAIN, SABA ARSHAD, FAYYAZ HUSSAIN, ANWAR MANZOOR RANA, HAFIZ M. ASIF JAVED

Publikováno v: Surface Review and Letters. 29

First-principles simulation has been performed to investigate the structural, electronic and optical properties of two disulfide compounds, i.e. [Formula: see text]S2 ([Formula: see text], Ti). The properties are examined through the density function

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::9aa46047fad49b47c3a50d806d33e5d3
https://doi.org/10.1142/s0218625x22500834

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Exploration of the structural, optoelectronic and vibrational behavior of Sb2S3 through first principles approach for phenomenal applications in solar cells

Autor: R. M. Arif Khalil, Muhammad Iqbal Hussain, Nyla Saeed, Fayyaz Hussain, Anwar Manzoor

The first principles approach to study any material has been considered an appropriate forum and deemed a best remedy to ensure validity of the achievements/results obtained either theoretically or experimentally. It is, therefore, we are motivated t

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::e2e6c5c0b67a670948f4e611b9245709
https://doi.org/10.21203/rs.3.rs-1278282/v1

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