پديد آورنده :
شايان جزي، فرزانه
عنوان :
جستجوي ساختارهاي شبه‌پايدار بلور اكسيد روي با استفاده از الگوريتم تكاملي و محاسبات نظريه تابعي چگالي
مقطع تحصيلي :
كارشناسي ارشد
محل تحصيل :
اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك
صفحه شمار :
يازده، ۶۶ص.: مصور، جدول، نمودار
استاد راهنما :
جواد هاشمي فر
استاد مشاور :
حجت قلي زاده
توصيفگر ها :
ZnO , بلور , Quantum Espresso , USPEX , الگوريتم تكاملي , فازهاي شبه پايدار
استاد داور :
ممتحن مدعو: مجتبي اعلايي; ممتحن داخلي: اسماعيل عبدالحسيني سارسري
تاريخ ورود اطلاعات :
1397/03/23
چكيده انگليسي :
Search for the metastable structures of ZnO crystal using evolutionary algorithm and density functional computation Farzane Shayan Jazi f shayan@ph iut ac ir com May 6 2018 Department of Physics Isfahan University of Technology Isfahan 84156 83111 Iran University Code IUT 77142 Degree M S c Language Farsi supervisor Dr Sayed Javad Hashemifar hashemifar@cc iut ac ir com Abstract ZnO is a member of group II VI semiconductors which has attracted great scien ti c and technological interest An important feature of this group of compounds is their wide band gap which is promising for opto electronics applications ZnO has two main phases hexagonal wurtzite and cubic zinc blend structures and two high pressure phases rock salt and CsCl structures Because of the wide application of this semiconductor and moreover importance of new phases for modern applications in this project we search for the possible unknown phases of this material Our aim is to employ evolutionary algorithm as an e cient struc ture search technique for nding possible novel meta stable structures of this compound This task will be performed by using the USPEX structure search package This package needs very little initial data about a material to inves tigate its various con gurations in the framework of evolutionary algorithm and nd the stable and meta stable structures of the system The total energy of the con gurations is calculated by the Quantum Espresso package This package is based on density functional theory and we use the PBE formulation of the gen eralized gradient approximation GGA in this work In this thesis we present the results of our structure search in systems with 4 6 8 and 12 atoms per unit cell and then study the phonon electronic and mechanical properties of superior structures Keywords ZnO Crystal USPEX Quantum Espresso Evolutionary algorithm Meta stable phases
استاد راهنما :
جواد هاشمي فر
استاد مشاور :
حجت قلي زاده
استاد داور :
ممتحن مدعو: مجتبي اعلايي; ممتحن داخلي: اسماعيل عبدالحسيني سارسري
