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Home > Ab-Initio Investigation of Pristine and Intrinsic Vacancy Defect-Containing A3sno and A3pbo A: Ca, Sr and Ba Inverse Perovskites

Ab-Initio Investigation of Pristine and Intrinsic Vacancy Defect-Containing A3sno and A3pbo A: Ca, Sr and Ba Inverse Perovskites

Thesis Info

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Author

Batool, Javaria

Program

PhD

Institute

Government College University

City

Faisalabad

Province

Punjab

Country

Pakistan

Thesis Completing Year

2018

Thesis Completion Status

Completed

Subject

Physical Sciences

Language

English

Link

http://prr.hec.gov.pk/jspui/bitstream/123456789/11019/1/Javaria%20Batool_Phy_2018_GCU%28F%29_PRR.pdf

Added

2021-02-17 19:49:13

Modified

2024-03-24 20:25:49

ARI ID

1676724450095

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The A3SnO and A3PbO (A: Ca, Sr and Ba) inverse perovskite oxides have gained immense research attention as they exhibit physical properties suitable for thermoelectric, superconducting and magnetic devices. The emergence of stoichiometry dependent stable ferromagnetism in these inverse perovskites has recently made these materials potential candidates for utilization in spintronic and quantum computing devices. In the present work, DFT based first principles total energy calculations have been employed using the full-potential linearized augmented plane-wave method to explore the electronic, magnetic and thermodynamic properties of pristine and intrinsic vacancy defect containing A3SnO and A3PbO (A: Ca, Sr and Ba) compounds. The electronic structures of these compounds are computed with the inclusion of spin orbit coupling interactions which plays an important role in topological nature of these compounds. Furthermore, the spin-polarization calculations have been carried out to investigate the impact of vacancy defects on magnetic and electronic properties of these inverse perovskites. The thermodynamic stability analysis indicated that these materials can be synthesized under Ca/Sr/Ba rich and Sn/Pb intermediate-rich conditions. Moreover, the defect formation energies revealed that Ca/Ba/Sr vacancies are the most stable form of vacancy defect under oxidation (O-rich) conditions, while O and Sn/Pb vacancies are found to have stableunder reduction (O-poor) and Sn/Pb-poor conditions, respectively. Our calculations reveal that charge neutral Sn or O vacancies can give rise to stable ferromagnetism in non-stoichiometric A3SnO and A3PbO (A: Ca, Sr and Ba) compounds.
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امجدؔ حیدرآبادی

امجدؔ حیدرآبادی
افسوس ہے کہ پچھلے دنوں حضرت امجد حیدرآبادی کا۸۳ سال کی عمر میں انتقال ہوگیا۔مرحوم بڑے قادر الکلام اورنغز گوشاعر تھے۔نثراورنظم دونوں میں یدِ طولیٰ رکھتے تھے۔لیکن رباعی گوئی اُن کا خاص فن تھا۔اس میدان میں وہ اپنا کوئی حریف نہیں رکھتے تھے،اس اعتبار سے و ہ درحقیقت اردو زبان کے سرمد تھے۔ چنانچہ مولانا گرامی نے بجاطورپر کہاتھا:
امجد بہ رباعی ست فردا مجد
کلکِ امجد کلیدِ گنجِ سَرمد
گفتم کہ بودجوابِ سرمدؔ امروز
روحِ سَرمد بگفت امجد امجد
 بلند پایہ شاعرادیب اورمصنف ہونے کے علاوہ بڑے صاحب ِدل،صاحبِ معرفت،خوددار،غیور اورپابندِ وضع بزرگ تھے۔زندگی بالکل درویشانہ ا ورقلندانہ تھی۔عسرت وافلاس سے ہمیشہ سابقہ رہا مگراربابِ ثروت ووجاہت کے ساتھ نیازمندی کاتعلق رکھ کراپنے فن اورکمال کی توہین کبھی گوارا نہیں کی۔سیلاب رودِموسی کے واقعہ کے بعد جس میں اُن کے دیکھتے ہی دیکھتے بوڑھی ماں اورجوان بیوی بہہ گئیں اورغرق ہوگئیں تھیں وہ سوزوگداز مجسم اورپیکر عبرت ہوکررہ گئے تھے لیکن کیا مجال کہ تسلیم و رضا کی پیشانی پرکوئی بل بھی پڑا۔مولانا سید مناظر احسن گیلانی اورمرحوم میں بڑے مخلصانہ تعلقات تھے اوردونوں ایک دوسرے کی دل سے قدرومنزلت کرتے تھے۔مرحوم سے راقم الحروف کی پہلی ملاقات ۱۹۴۴ء میں حیدرآباد میں مولانا کے مکان پرہی ہوئی تھی۔یہ ملاقات اگرچہ سرسری تھی، لیکن مرحوم کے حافظہ کاکمال یہ تھا کہ ۱۹۵۸ء میں جب سفرحیدرآباد کے سلسلہ میں موصوف کے مکان پرحاضر ہوا تو اگرچہ ضعیفی اورحافظہ اورمسلسل علالت کی وجہ سے بہت کمزور ہورہے تھے اوربینائی بھی بہت کمزور ہوچکی تھی، مگر باایں ہمہ میری آواز سنتے ہی فوراً زنانخانہ سے مردانہ میں آگئے۔ بڑی شفقت ومحبت سے خاطر تواضع کی، دیر تک باتیں کرتے اوربرہان و ندوۃ المصنفین کی خدمات کاتذکرہ کرتے رہے۔چلنے لگا تواپنی تمام کتابوں کاسیٹ عطافرمایا،میں نے اُن کاہدیہ پیش کیا تومیرے سخت اصرار کے بعد بادل نخواستہ قبول فرمایا۔...

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