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Thermodynamic Stability, Defect Formation Energetics and Electronic Structure of 4D and 5D Perovskites from First-Principles Calculations

Thesis Info

Access Option

External Link

Author

Muhammad Alay-E-Abbas

Program

PhD

Institute

University of Sargodha

City

Sargodha

Province

Punjab

Country

Pakistan

Thesis Completing Year

2016

Thesis Completion Status

Completed

Subject

Physics

Language

English

Link

http://prr.hec.gov.pk/jspui/bitstream/123456789/8194/1/Syed%20Muhammad%20Alay%20Abbas%20Physics.pdf

Added

2021-02-17 19:49:13

Modified

2024-03-24 20:25:49

ARI ID

1676727606748

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In the present study we explore 4d and 5d perovskite oxides of alkaline-earth metals which find applications in both electronic and renewable energy devices. We investigate the atomic structure, electronic properties and defect formation energies of intrinsic vacancies as well as oxygen vacancy clustering in AZrO3 and AHfO3 (A = Ca, Sr and Ba) compounds. For this purpose all-electron Full-potential linear augmented plane-wave plus local-orbitals method within the framework of density functional theory has been employed. A detailed investigation of the electronic properties of aforementioned compounds is carried out by means of electronic band structures, density of states, charge densities and effective Bader Charges. The chemical stability diagrams of these compounds are also obtained from the total energy calculations which are used for determining the tolerance of the AZrO3 and AHfO3 compounds towards intrinsic vacancy defects under different growth conditions. Moreover, various cases of oxygen vacancy clustering are considered for predicting stable configuration of ordered oxygen vacancies and n-type conductivity in oxygen deficient AZrO3 and AHfO3 perovskite oxides. It is found that pristine AZrO3 and AHfO3 perovskite oxides are large band gap materials. We show that A site metal-atom vacancy is more likely 18 to be achieved during the synthesis of these materials and can be used for tuning p-type nature. On the other hand, the large band gap of all AZrO3 and AHfO3 perovskite oxides can be considerably reduced by introducing isolated oxygen vacancies in these materials. A systematic analysis of ordered oxygen vacancies in different layers of these materials allows us to predict that n-type conduction in AZrO3 and AHfO3 can be realized when oxygen vacancies cluster in the ZrO2 and HfO2 layers of these compounds, respectively. Our results provides useful information concerning the utilization of these materials in electronic, optical and energy devices.
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ڈ اکٹر محمد معظم جیراج پوری

آہ! ڈاکٹر محمد معظم جیراجپوری
دارالمصنفین کی مجلس عاملہ و انتظامیہ کے رکن ڈاکٹر معظم جیراجپوری بھی ۱۴؍ جولائی کو دہلی میں انتقال کرگئے اور وہیں جامعہ ملیہ اسلامیہ کے قبرستان میں تدفین ہوئی۔ ان کا وطن اعظم گڑھ کا معروف گاؤں جیراج پور ہے، یہیں ۱۹۲۰؁ء میں وہ پیدا ہوئے تھے، ان کا خاندان علمی، تعلیمی، اور دینی حیثیت سے ممتاز تھا، ان کے دادا مولانا سلامت اﷲ جیراجپوری مولانا سید نذیر حسین محدث دہلوی کے ارشد تلامذہ میں تھے، وہ نواب صدیق حسن خاں کی دعوت پر بھوپال تشریف لے گئے اور ریاست کے مدارس کے اہتمام کی خدمت پر مامور ہوئے، وہ جمعیۃ اہل حدیث کے سرخیل تھے ان کے اثر سے اعظم گڑھ میں اس مسلک کی ترویج و اشاعت ہوئی۔ ڈاکٹر محمد معظم کے والد مولانا حافظ محمد اسلم جیراجپوری انہی کے لایق فرزند اور ملک کے مشہور عالم و مصنف تھے جو مدۃالعمر جامعہ ملیہ اسلامیہ میں تاریخ اسلام و دینیات کے استاد رہے، ڈاکٹر محمد معظم کی تعلیم بھی جامعہ میں ہوئی۔ اس کے بعد انہوں نے طب کی تحصیل کی۔
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سماجی زندگی کی اصلاح اسلامی تعلیمات کی روشنی میں

Allah Almighty sent prophets for guidance of human beings and revealed the books on them, who strove for transformation of the society. Islam  declared  that  master  and  salve, king  and  subjects, men  and women, all are  equal  and slaves  of   God. They are equal before the Law. The Holy Prophet (PBUH) said ‘‘All human beings have equal rights’’. The Holy Prophet maintained religious equality. He  did not  talk  ill  of  other  religious  faiths, rather  he  protected  the  rights  and  prosperity  of  non-Muslims  who  lived  in  Islamic  society. The Holy Prophet (PBUH) preached goodness among humans like truth and compassion. He also restricted them from vice like lie, betray, greed, pride, bribery and domestic evils.  For being the last Ummah, the Holy Quran entrusted the Muslims with the mission of calling others to goodness and stopping them from the evil. This Paper attempts the role of Islamic teachings the transformation of the society.

Emotional Labor, Employees Affective States and Job Satisfaction: Role of Supervisory Support

The present research was carried out to study the emotional labor strategies and its association with job satisfaction and employees’ affective states among customer services employees.The primary objective of the study was to find out the relationship between three strategies of emotional labor i.e., surface acting, deep acting, and genuine expression of emotions with job satisfaction and affective states of employees. It was also aimed at addressing the dimensionality of emotional labor construct through establishing its validity in local settings. It further investigated the mechanism by exploring role of affective states as a mediator between the relationship of emotional labor and job satisfaction as well as the moderating effects of supervisory support on these mediated relationships. The present research was completed in two independent studies i.e., study-I and study–II. The study-1 was related to the adaptation and validation of instruments. Forward translation method was used to translate the scales into Urdu language and committee approach was conducted to select the best translation. These scales were then administered to 145 customer services employees from banking sector with the aim of establishing their psychometric properties. Only those employees were selected who had at least 14 years of education and six month of job experience on current job. The results of the empirical evaluation establish the initial validity of these scales through exploratory factor analysis (EFA) and with item-to-total correlations. Psychometric properties of these translated scales indicated that these scales are internally consistent and valid instruments to administer on a sample of Pakistani customer services employees. Study–II (Main study) was conducted on the sample of 493 bank employees with a minimum of 14 years of education and at least six month of job experience on the present job. Firstly, Confirmatory Factor Analysis (CFA) was used to further assess the initial factor ix structure of instruments being adapted in study-I. Multiple regression analysis, and conditional process analysis were used to test the study hypotheses. The results indicated that emotional labor strategies i.e, surface acting, deep acting, and genuine expression of emotions have significant association with job satisfaction and affective states.Results further highlighted that surface acting is negatively associated with job satisfaction and negative affective state whereas genuine expression of emotions is positively associated with job satisfaction and positive affective state. However, deep acting is positively associated with positive affective state but showed a non significant association with job satisfaction. Results further depicted that affect (positive/ negative) significantly mediated the relationships of emotional labor strategies with job satisfaction. To be more specific, negative affective state significantly mediated the negative relationship of surface acting and job satisfaction. Whereas, positive affective state significantly mediated the relationships of deep acting and job satisfaction. Similarly, both the positive and negative affective states were found to be the significant mediators between the relationships of genuine expression of emotions and job satisfaction. The results of the moderated mediation models suggested that strength of mediated relationship of genuine expression of emotions with job satisfaction increases with the presence of supervisory support. However, reverse buffering effect of supervisory support was found in the moderated mediated models of surface acting and job satisfaction. Whereas, supervisory support did not turn out to be a significant moderator between the indirect relationship of deep acting and job satisfaction.Findings of the study are discussed in light of deducing implications for improving emotional management of bank employees.