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Comprehensive analysis of the structural, electronic, half-metalic, and thermoelectric properties of the quaternary Heusler compounds CoMnPtAl and CoMnIrGe
Ketfi, Mourad, Berri, Saadi, Maouche, Djamel, Bouarissa, Nadir
Published in Computational Condensed Matter (01.06.2025)
Published in Computational Condensed Matter (01.06.2025)
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A DFT analysis on the electronic, mechanical, optical, elastic, structural and thermodynamic properties of XBiNb2O7 (X = Cs, Rb, K and Na) for photovoltaic applications
Jabeen, Nawishta, Zafar, Sumaira, Hussain, Ahmad, Abdullah, Abdulqadir Ismail, Kumar, Abhinav, Ahmad, Hasnat
Published in Computational Condensed Matter (01.10.2025)
Published in Computational Condensed Matter (01.10.2025)
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Assimilation of electronic, elastic, mechanical, optical, and thermal profiles in metal halide perovskite CsPbCl3, for optoelectronic applications
Abdullah, A., Zaidi, S.M. Junaid, Khan, M. Ijaz, Sahar, M. Sana Ullah, Saleemi, A.S.
Published in Computational Condensed Matter (01.06.2023)
Published in Computational Condensed Matter (01.06.2023)
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Comparative study of magnetic stability, electronic, optical, thermoelectric and thermal properties of Co2FeSn and Fe2CoSn full Heusler alloys from first principles approch
Raïâ, M.Y., Masrour, R., Rezzouk, A., Hamedoun, M., Kharbach, J., Benzakour, N., Bouslykhane, K.
Published in Computational Condensed Matter (01.03.2024)
Published in Computational Condensed Matter (01.03.2024)
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First-principles calculations to examine structural, magnetic, mechanical, electronic and optical properties of wide bandgap semiconductor Gadolinium Aluminum Oxide perovskite GdAlO3
Kourdaci, A.E., Bourachid, I., Bouafia, H., Mecheri, K., Abidri, B., Rached, D.
Published in Computational Condensed Matter (01.03.2024)
Published in Computational Condensed Matter (01.03.2024)
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DFT and DFPT calculations of the structural, electronic, optical, vibrational and thermodynamic properties of silicon tetraborate
Santos, Willian Oliveira, Rodrigues, Aldimar Machado, de Novais, Erico Raimundo Pereira, Frazão, Nilton Ferreira, Novais, Andréa de Lima Ferreira, Souza, Divanizia do Nascimento
Published in Computational Condensed Matter (01.06.2023)
Published in Computational Condensed Matter (01.06.2023)
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A comparative DFT study of electronic and optical properties of Pb/Cd-doped LaVO4 and Pb/Cd-LuVO4 for electronic device applications
Jameel, Muhammad Hasnain, Bin Agam, Mohd Arif, bin Roslan, Muhammad Sufi, Jabbar, Abdullah Hasan, Malik, Rami Qays, Islam, Muhammad Usama, Raza, Ali, Subhani, Rasheed Ahmad
Published in Computational Condensed Matter (01.03.2023)
Published in Computational Condensed Matter (01.03.2023)
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Investigation of stress-induced effects on structural, optoelectronic, and elastic characteristics of cubic CaHfO3 perovskite oxide; A DFT study
Riaz, Muhammad, Sahar, M. Sana Ullah, Ali, Syed Mansoor, Shah, Muhammad Faizan, Zaidi, S.M. Junaid, Khan, M. Ijaz
Published in Computational Condensed Matter (01.12.2023)
Published in Computational Condensed Matter (01.12.2023)
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Structural, electronic, magnetic and mechanical properties of three LaMnO3 phases: Theoretical investigations
Koriba, Imane, Lagoun, Brahim, Guibadj, Abdenacer, Belhadj, Soraya, Ameur, Anfel, Cheriet, Abderrahmane
Published in Computational Condensed Matter (01.12.2021)
Published in Computational Condensed Matter (01.12.2021)
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Properties of OsIX-type Janus monolayer with (X= Cl and Br), a comparative DFT study
Barbosa, L.S., Santos, W.O., Moreira, E., Azevedo, D.L.
Published in Computational Condensed Matter (01.06.2025)
Published in Computational Condensed Matter (01.06.2025)
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Computational investigation of Rb2ReX6 (X= Cl, Br, I) vacancy-ordered double perovskites: From structural stability to thermoelectric performance
El Goutni, Mohamed El Amine, Remil, Abbderrahmane, Saidi, Mokhtare, Batouche, Mohamed, Seddik, Taib, Khenata, Rabah
Published in Computational Condensed Matter (01.06.2025)
Published in Computational Condensed Matter (01.06.2025)
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Ab-initio calculations of the structural, electronic and optical response of KXCl3 (X = be, Ca and Sr) for optoelectronic applications
Zia, Ayesha, Murtaza, G., Ismail, Khawar, Khalil, R.M. Arif, Hussain, Muhammad Iqbal
Published in Computational Condensed Matter (01.12.2022)
Published in Computational Condensed Matter (01.12.2022)
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First-principles investigation of non-toxic Sr2MAlO6 (M = Ta, Nb) perovskites: Electronic, optical, and magnetic characteristics
Ullah, Saeed, Basit, Abdul, Khan, Aurangzeb, Khan, Rajwali, Rahman, Nasir, Iqbal, Javed, Husain, Mudasser, Zaman, Quaid, Faheem, Hania, Al Otaibi, Sattam, Althubeiti, Khaled
Published in Computational Condensed Matter (01.10.2025)
Published in Computational Condensed Matter (01.10.2025)
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Influence of non-metals doping on the structural, electronic, optical, and photocatalytic properties of rutile TiO2 based on density functional theory computations
Geldasa, Fikadu Takele, Kebede, Mesfin Abayneh, Hone, Fekadu Gashaw, Jira, Edosa Tasisa
Published in Computational Condensed Matter (01.12.2024)
Published in Computational Condensed Matter (01.12.2024)
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Unveiling the DFT perspectives on structural, elastic, electronic, optical and thermal properties of XMn2As2 (X = Ca, Sr)
Rahman, Md Zillur, Akter, Mist Shamima, Hasan, Sayed Sahriar, Hasan, Md Akib, Islam, Md Ariful
Published in Computational Condensed Matter (01.12.2024)
Published in Computational Condensed Matter (01.12.2024)
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First principle investigation on properties of MnO2 as an electrode material for Li, Na, Mg, and Al -ion batteries
Hafizi, Mahziar, Hassani, Samin, Yousefi-Mashhour, Hatef, Kalantarian, Mohammad Mahdi, Javaheri, Masoumeh, Massoudi, Abouzar
Published in Computational Condensed Matter (01.03.2024)
Published in Computational Condensed Matter (01.03.2024)
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