1. A computational study to explore the effects of copper doping concentration on phase stability, electronic band structure and optical properties of CsSrF3 fluro-perovskite. (3rd May 2021) Authors: Rizwan, Muhammad; Azam, Waqar; Gillani, S. S. A.; Zeba, I.; Shakil, M.; Ali, S. S.; Ahmad, Riaz Journal: Molecular physics Issue: Volume 119:Number 9(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Cubic to pseudo-cubic tetragonal phase transformation with Mg, Ca, and Be doping and its impact on optoelectronic, elastic and mechanical properties of SrHfO3. (June 2023) Authors: Abbas, Nooria; Zeba, I.; Shakil, M.; Gulzar, Fakiha; Ahmad, Riaz; Gillani, S.S.A. Journal: Journal of physics and chemistry of solids Issue: Volume 177(2023) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Effect of external pressure on the structural stability, electronic structure, band gap engineering and optical properties of LiNbO3: An ab-initio calculation. (June 2020) Authors: Gillani, S.S.A.; Ahmad, Riaz; Zeba, I.; Islah-u-din, ; Shakil, M.; Rizwan, Muhammad; Rafique, Muhammad; Sarfraz, M.; Hassan, S.S. Journal: Materials today communications Issue: Volume 23(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. First-principles calculations to investigate band gap of cubic BaThO3 with systematic isotropic external static pressure and its impact on structural, elastic, mechanical, anisotropic, electronic and optical properties. (October 2022) Authors: Awais, M.; Zeba, I.; Gillani, S.S.A.; Shakil, M.; Rizwan, Muhammad Journal: Journal of physics and chemistry of solids Issue: Volume 169(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. First-principles calculations to investigate structural phase transformation to semi-conductor–metal transition and their impact on optical properties in lead titanium oxynitrate. Issue 14 (22nd September 2022) Authors: Gillani, S. S. A.; Ahmed, Iqra; Zeba, I.; Shakil, M.; Ahmad, Riaz Journal: Molecular simulation Issue: Volume 48:Issue 14(2022) Page Start: 1231 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. First-principles computation of magnesium doped CaZrO3 perovskite: A study of phase transformation, bandgap engineering and optical response for optoelectronic applications. (June 2020) Authors: Zeba, I.; Ramzan, M.; Ahmad, Riaz; Shakil, M.; Rizwan, M.; Rafique, M.; Sarfraz, M.; Ajmal, M.; Gillani, S.S.A. Journal: Solid state communications Issue: Volume 313(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. First-principles study of structural, mechanical, thermal, electronic and magnetic properties of highly spin-polarized quaternary Heusler alloy CoYVSn. (February 2021) Authors: Shakil, M.; Sadia, Halima; Zeba, I.; Gillani, S.S.A.; Ahmad, Shabbir; Zafar, M. Journal: Solid state communications Issue: Volume 325(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation. Issue 18 (12th December 2021) Authors: Gillani, S. S. A.; Fatima, Nisar; Zeba, I.; Shakil, M.; Kiran, R.; Tahir, M. B.; Rizwan, Muhammad; Ahmad, Riaz; Jawad, A. Journal: Molecular simulation Issue: Volume 47:Issue 18(2021) Page Start: 1549 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Static isotropic pressure induced ultra-wide band gap response of NaCaF3 fluoro-perovskite and its repercussions on optical properties: ab initio calculation. Issue 18 (12th December 2021) Authors: Gillani, S. S. A.; Fatima, Nisar; Zeba, I.; Shakil, M.; Kiran, R.; Tahir, M. B.; Rizwan, Muhammad; Ahmad, Riaz; Jawad, A. Journal: Molecular simulation Issue: Volume 47:Issue 18(2021) Page Start: 1549 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Structural phase transformation, insulator to semiconductor transition by Be/Sr doping and impact on optical properties of KMgF3 fluro-perovskite. (2nd December 2021) Authors: Zeba, I.; Batool, Warda; Maqsood, Asma; Shakil, M.; Tahir, M. B.; Ahmad, Riaz; Gillani, S. S. A. Journal: Molecular physics Issue: Volume 119:Number 23(2021) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗