Search or add a thesis

Advanced Search (Beta)
Home > Density Functional Studies of the Functional Magnetic Materials

Density Functional Studies of the Functional Magnetic Materials

Thesis Info

Access Option

External Link

Author

Irshad, Zainab

Program

PhD

Institute

Pakistan Institute of Engineering and Applied Sciences

City

Islamabad

Province

Islamabad

Country

Pakistan

Thesis Completing Year

2017

Thesis Completion Status

Completed

Subject

Applied Sciences

Language

English

Link

http://prr.hec.gov.pk/jspui/bitstream/123456789/8407/1/Zainab_Irshad_Materials_Science_HSR_2017_PIEAS_22.11.2017.pdf

Added

2021-02-17 19:49:13

Modified

2024-03-24 20:25:49

ARI ID

1676725817755

Asian Research Index Whatsapp Chanel
Asian Research Index Whatsapp Chanel

Join our Whatsapp Channel to get regular updates.

Similar


Spin polarized calculations based on FP-(L)APW+lo method were performed on non-magnetic, ferromagnetic and antiferromagnetic phase of Bi2Fe4O9. Antiferromagnetic phase was energetically favourable. All exchange correlation functionals accurately describe structural properties of Bi2Fe4O9 but failed to calculate correct band structure. All exchange correlation functionals with U gave bandgap values (2.05 - 2.2eV) closer to experimental values (1.9 - 2.1 eV). The calculated DOS showed hybridization between Fe 3d and O 2p states along with minor overlap between Bi 6p and O 2p states in upper valance band. Lower conduction band was composed of Fe 3d states. Magnetic properties of Bi2Fe4O9 were due to Fe3+ ions having magnetic moment ~4μB. Induced magnetic moments at other atomic sites depend on their local environment. Charge density plots reveal slight covalent character and strong ionic character between Fe-O atoms and Bi-O atoms. In absorption spectrum peak at 1.5 eV was attributed to d-d transition of Fe3+ ions. While peak at 2.05 eV was ascribed to transitions from O 2p valence band to conduction band Fe 3d levels. Static dielectric constant and refractive index were 17.61 and 4.4 respectively. Reflectivity has peak at 15.75 and 18.37 eV (λ = 78.66 and 67.44 nm). Peak in energy loss spectrum at 21.99 eV corresponds to abrupt decrease of reflectivity. Spin polarized calculations of Fe doped ferromagnetic EuO (Eu0.75Fe0.25O, Eu0.50Fe0.50O and Eu0.25Fe0.75O) using mBJ+U method show that lattice constant linearly decrease with increasing doping concentration of Fe atoms. Semiconductor EuO shows metallic character when doped with Fe atoms. Doped EuO exhibit extra peaks of Fe atom 3d states between -10 to 3.5 eV in valence band. Decrease in bandgap was due to increased spd exchange interaction between band electrons and localized 3d electrons of transition atom. Effect of doping was found to be dependent on the location of dopant ions. Electronic and magnetic properties of ferromagnetic EuFeO3 were calculated using mBJ+U exchange correlation functional that better describe energy bandgap values of strongly correlated 4f system. The calculated bandgap 2.7 eV agrees with experimental value. EuFeO3 was found to be charge transfer insulator due to existence of bandgap between O 2p and Eu 4f states.
Loading...
Loading...

Similar Books

Loading...

Similar Chapters

Loading...

Similar News

Loading...

Similar Articles

Loading...

Similar Article Headings

Loading...

حدیثِ خواب گویم

حدیثِ خواب گویم
سفر نامے کے بنیادی لوازمات میں سے ایک سفر بھی ہے ۔جب کہ اس میں برتی جانے والی پابندیوں میں سب سے اہم فسوں گری اور مبالغے سے اجتناب ہے۔ یہ لوازمات اور پابندیاں کسی اور ملک کے سفر پر نکلے سفر نامہ نگار کے لیے زیادہ مشکل نہ ہوں مگر سفر اگر مصر کا ہو تو سفر نامہ نگار کے لیے یہ دو دھاری تلوار پر چلنے سے کم نہیں۔
مصری تہذیب کی حقیقت جس قدر مسلمہ ہے اس قدر فسوں آمیز۔ یہاں کے نظارے اس حد تک تحیر آمیز ہیں کہ ان پر بات کرنی اور اس پر تحریر کرتے وقت طلسماتی ارتعاش اور فینتاسی سے خود کو الگ کرنا ممکن ہی نہیں ہوتا۔
فوق الفطری ماحول اور فضا، قصہ در قصہ بنیادی حقیقت اور واقعے کے ساتھ ضمنی کہانیاں ،غیر مرئی حقیقت ،انسانوں کے علاوہ جانوروں اور چرند پرند سے منسلک واقعات، مرکزی کرداروں کی غیر معمولی طاقت اور حیثیت ،معاون کرداروں کی فوجِ ظفر موج، مشکلات، رکاوٹوں کاذکر، مذہبی اور دینی عقاید و تجربات ،آسمانی اور انسانی قوانین کا ذکر اور نفاذ غرض وہ تمام لوازمات جو کسی افسانوی تحریر کے خاصے ہوتے ہیں ، مصر پر لکھے سفر نامے کے بنیادی شرائط و لوازم بن جاتے ہیں۔
ان ہی لوازمات کی وجہ سے سفر نامہ داستان اور فسوں گری کا لبادہ اوڑھ لیتا ہے۔ لکھاری تہذیبی، تاریخی اور ذاتی داخلیت کا شکار ہو جاتا ہے۔ مسافر کے ساتھ بھی اس سفر پر کچھ ایسا ہی ہوا۔ جہاں بھی گیا حقیقتیں، حسین تخیل اور سچائیاں فینتاسی کا روپ دھار لیتیں، چاہے یہ حقیقتیں فراعینِ مصر کی ہوں یا یہ سچائیاں وادیٔ سینا کی طلسماتی فضا کی ہوں جہاں ریب و تکذیب کی گنجائش نہ ہوتے ہوئے بھی میری فکر افسوں اور بالعکس فسوں کے ساتھ ابہام و سحر کی خواب...

Freedom of the Press: The War on Words (1977-1978)

Journalism in Pakistan has passed through successive phases of trials and tribulations. The crises journalism had to undergo since independence had their origin both in the state policies as well as the authoritarianism embedded in the society. The book under review does not claim to divulge into the societal challenges which have emerged more visibly in the last three or four decades, especially, in the context of the spread of religious extremism and ethnic and other types of militancy in the society. Studies need to be done on these aspects as well as the external factors that have had impact on the growth and the content of media. The latter has come in the garb of globalization that has greatly affected the local environment and has come to strongly affect, if not directly dictate, what the media should encompass and present. Leaving the societal and global aspects aside, the role of the state and the successive governments has a lot to offer to be written about by way of what the media has endured in the last seventy plus years. It doesn’t need too much of pondering to conclude that the major pressures over media have come from the governments who, by and large, had been quite at unease with independent flow of information, and criticism of their policies. And, unfortunately, this process had begun right after Independence when newspapers’ and periodicals’ independent voice was tried to be silenced, and they were pressurized to toe the official line with respect to domestic and foreign policies. Pakistan’s independent journey, unfortunately, began with the imposition of black laws which prohibited dissent and curtailed freedom of expression in the strongest possible manner.

Kinetic and Stochastic Modeling and Simulation of Fission Product Activity in Primary Loop of a Typical Pwr

Muhammad Javed Iqbal, PhD, Department of Physics & Applied Mathematics, PIEAS, May, 2008."Kinetic and Stochastic Modeling and Simulation of Fission Product Activity in Primary Loop of a Typical PWR”; Supervisor: Dr. Nasir M. Mirza; Co-Supervisor: Dr. Sikander M. Mirza; Department of Physics & Applied Mathematics, PIEAS, Nilore 45650, Islamabad. In comparison with emerging power systems, the Pressurized Water Reactors (PWRs) have many times higher post shutdown radiation levels, originating partly from the fission products released to the primary coolant from defective fuel pins in the core. This results in prolonging the maintenance schedule and translates into substantial economic costs. To minimize the plant maintenance time and to reduce the radiation dose for plant operators and general public, a detailed knowledge of radioactivity buildup and its kinetics is essential. In this work, a detailed methodology has been developed for modeling and simulation of kinetics of fission product activity in primary coolant loops of typical PWRs under steady-state and power transients. For this purpose, a detailed three-stage methodology has been developed and implemented in the computer code FPCART, which uses LEOPARD and ODMUG codes as its subroutines. It has been coded in Fortran-77 and uses adaptive Runge-Kutta-Fehlberg algorithm as its base ODE- solver. Mathematical model is based on a coupled system of first order, ordinary differential equations governing the kinetics of dominant fission products within the fuel, fuel-clad gap, and the primary coolant loops. Code is capable of handling power transients, and takes into account the effects of purification system as well. Simulation of fission product activity in primary coolant under flow-rate transients have also been performed by using a two-stage model from fuel to fuel-clad gap and then from gap to primary coolant region. A one-dimensional nodal-scheme has been developed for modeling the behavior of fission products in the primary circuit. For normal constant power operation, results of over 39 fission products show that activity due to fission products in the fuel region of PWRs is dominated by 134 I and is followed by 134 Te and 133 I. The value of the fission product activity in fuel region predicted by FPCART code has been found to agree with-in 0.36% range with the corresponding values found by using the ORIGEN-2.0 code. The predictions of FPCART code for primary coolant activity have been found in good agreement with corresponding values of ANS-18.1 Standard as well as with some power plant measured data with 2.4% deviation in the value of specific activity of the dominating fission product 134 I. Similarly, xviifor constant power operation and constant flow rate, results for 15 major fission products show that the activity in the primary coolant circuit of PWRs is dominated by 133 Xe and it is followed by 135 Xe, 131M Xe and 129 Te which contribute 40%, 12.9%, 11% and 8.2%, respectively, to the total fission product activity. These simulations indicate a strong dependence of saturation values of specific activity on primary coolant flow rate. For pump coast-down having a characteristic time t p ~ 2000 h, an 8.6% increase has been observed in the value of total specific activity due to fission products. For increasing t p values, the value of maximum specific activity due to fission products shows a rise followed by an approach towards a saturation value. The simulation of primary coolant activity due to 85 Kr, 87 Kr and 135 Xe chains, have been carried out using classic Runge-Kutta (RK4), adaptive Runge-Kutta-Fehlberg (RKF), Adams-Bashforth-Moulton (ABM) and Semi-Implicit-Extrapolation (SIA), with later two as stiff solvers. Deviations were observed between the corresponding predictions between the lumped and un-lumped systems, especially, during the initial phase of the simulations. Finally, a stochastic model has been developed for simulation of fuel failure time sequences by sampling time dependant intensity functions. Then the three stage model based deterministic methodology of FPCART code has been extended to FPCART-ST, which simulate the random fuel failure sequences followed by burst release of radioactive contents present in fuel-clad gap at that time, into primary coolant coupled with power transients. The value of the 131 I activity in primary coolant predicted by FPCART-ST code has been found in good agreement with the corresponding values measured at ANGRA-1 nuclear power plant. The predictions of FPCART-ST code with constant release option have also been found in good agreement with corresponding experimental values for time dependant 135 I, 135 Xe and measured during EDITHMOX-1 experiments. Kr concentrations in primary coolant