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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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غلام احمد فرقت

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وسائل تشكيل الصورة للموت والحياة عند جبران خليل جبران

The concept of imagery plays an important role in literacy, critical and rhetorical studies. Different research studies describe the reality of imagery its role and methods of its formulation in literary work. Imageries are among those literary tools, through which writers share their experiences. The writer uses different literary tools to formulate imagery and to share their feelings with readers. These tools are simile, metaphor, sensuousness, personification and oxymoron etc. Khalil Jubran was among those writers who frequently used imagery in his work to reflect his inner feelings in a better way. This research study was focused only on the use of imagery tools in his work for the formulation of life and death.

Studies on the Biochemical Composition and Heavy Metal Analysis in Catfish Rita Rita Hamilton from River Indus, Near Jamshoro, Sindh Pakistan

The present studies on the biochemical composition and heavy metal analysis in catfish, Rita rita from River Indus near Jamshoro, Sindh, Pakistan was initiated from January 2015 to December 2017. The biochemical analysis was determined in terms of moisture, protein, lipid, carbohydrate and ash from two groups small and large from 10.1 to 20.0 and 30.1 to 40.0 cm respectively and from three body parts like head, trunk and tail region of male and female of catfish Rita rita during summer and winter. The moisture content of male was noted 88.05, 85.54 and 82.30 and 85.35, 83.10 and 84.62 in head trunk and tail region and in small and large group respectively during winter. In summer the moisture values were 86.75, 84.52 and 83.35and 81.05, 80.70 and 80.20 in head trunk and tail region and in both length group respectively. In case of female the values were 88.40, 82.0 and 81.80 and 85.0, 80.6 and 82.60 and 80.50, 81.0 and 81.0 in head, trunk and tail region and groups respectively in winter and summer. In the present study the protein content in male was noted 5.54, 2.58 and 4.27 and 3.37, 3.1 and 3.65 in head, trunk and tail region in small and large group respectively in winter. The values of protein in summer were 13.3, 9.0 and 8.5 and 11.0, 7.4 and 9.45 in different regions respectively and from both groups. The values in female were 4.89, 2.63 and 2.63 and1.23, 0.28 and 1.28 in three regions and from small and large group respectively during winter. In summer protein values were 12.9, 9.2 and 9.25 and 10.1, 6.7 and 10.60 in head, trunk and tail respectively. Lipid content in male 0.8,0.5 and 0.38 and 0.11,1.13 and 0.38 in head trunk and tail region in small and large group respectively during winter and in summer values 5.05, 4.03 and 2.08 and 7.0, 8.4 and 5.55 in regions from both groups respectively. The female contains 0.6, 0.2 and 4.25 and 1.29, 0.86 and 0.36 in various regions of small and large group respectively. The values of carbohydrate content in both the sexes and in seasons did not show any significant difference at different length groups. It was observed that ash content in male 5.53,13,44 and 12.36 and 10.0, 11.58 and 14.85 in different region small and large group during winter in summer 1.55, 2.8 and 2.5 and 2.4, 3.75 and 2.96 in head trunk and tail region of both groups respectively. The ash content in female was 6.42, 12.16 and 10.5 and 12.26, 17.2 and 14.85 in different regions of both groups in winter during summer1.6, 3.0 and 2.6 and 2.54, 3.95 and 3.0 in different body regions of the groups.Finally it was noted that the head region found to be more nutritious in terms of protein content in both sexes and during summer and winter in comparison to trunk and tail region. For heavy metals analysis of Rita rita in the present study from River Indus near Jamshoro was based upon the determination of iron, zinc, chromium, copper, manganese and cobalt from gills liver and kidney of both the sexes. The iron concentration in male was found highest in liver (12.92 µg/g) followed by kidney (7.77 µg/g) and lowest in gill (3.83 µg/g) in small fish group and similar trend was noted with highest values in liver (3.76 µg/g) followed by kidney (2.04 µg/g) and lowest in gill (1.91 µg/g) in large fish group. In case of female highest amount was from liver (3.16) followed by kidney (2.85 µg/g) and lowest from gill (2.33 µg/g) in small fish group while similar trend was noted in liver (4.44 µg/g) followed by kidney (3.83 µg/g) and lowest in gill (3.73 µg/g) in case of large group. The zinc concentration was found highest in liver (0.83 µg/g) followed by gill (0.49µg/g) and lowest in kidney (0.33 µg/g) in male of small group, similar highest values were found in kidney (2.01µg/g) followed by gill (0.72 µg/g) and lowest in liver (0.55µg/g) in large group. In case of female the highest amount of zinc was obtained from kidney (0.39 µg/g) followed by liver (0.30µg/g) and lowest in gill (0.15 µg/g) in small group the same ratio of concentration of zinc were found in kidney (0.49µg/g) followed by liver (0.42 µg/g) and lowest in gill (0.34 µg/g) in large group. The chromium concentration was found high in gill (1.35µg/g) followed by liver (1.15µg/g) and lowest in kidney (0.13 µg/g) from male in small group in case of large group the highest values were found in liver (0.28 µg/g) followed by kidney (0.28µg/g) and lowest in gill (0.27µg/g). In female the highest amount was found in kidney (0.90 µg/g) followed by liver (0.22µg/g) and lowest in gill (0.04 µg/g) in small group and also similar trend was noted in large group highest in kidney (1.23µg/g) followed by liver (0.32 µg/g) and lowest in gill (0.09µg/g). Copper concentration was found highest in gill (1.35µg/g) followed by liver (1.15µg/g) and lowest in kidney (0.06 µg/g) in male at small group in large group the highest were recorded from liver (0.28 µg/g) followed by kidney (0.28µg/g) and lowest in gill (0.28µg/g). In case offemale the higher amount was noted in kidney (0.33 µg/g) followed by liver (0.18µg/g) and lower amount from gill (0.13 µg/g) in small group in large group the higher values were in kidney (0.41µg/g) followed by gill (0.28 µg/g) and lower in liver (0.20µg/g). The manganese concentration was found highest in gill (0.35µg/g) followed by liver (0.16µg/g) and lowest in kidney (0.05 µg/g) in male of small group and similar trend was noted in large group (0.39 µg/g), (0.06µg/g) and (0.02µg/g) in gill, liver and kidney respectively. In case of female highest amount of manganese was recorded in gill (0.20µg/g) followed by kidney (0.10µg/g) and lowest in liver (0.05µg/g) in small group and similar trend was noted in large group highest values were found (0.30µg/g), (0.12µg/g) and (0.07µg/g) in gill, liver and kidney respectively. The cobalt concentration was found minimum quantity in all organs of male and female and small and large group of R. rita in present study. It was observed that the liver was found with high values of heavy metal concentration at small and large group of both sexes as compared to kidney and gill. The determination of heavy metal concentration from River Indus did not show any significant variation during summer winter, the values of metals concentration was found to be within the suitable ranges as recommended by WHO (2010). Finally it was concluded that the head region of experimental fish R. rita from River Indus near Jamshoro found to be nutritionally rich in term of protein content as compared to trunk and tail region. The liver was found to be more affected then that of kidney and gill in present study but the values of heavy metals concentration obtained from River Indus during the present course of investigation was found to be in permissible limits.