4364

4113

كارشناسي ارشد

ماده چگال

اصفهان: دانشگاه صنعتي اصفهان، دانشكده فيزيك

1387

هشت، 125،[II] ص: جدول،نمودار

ص.ع. به: فارسي و انگليسي

هادي اكبرزاده

جواد هاشمي فر

15/1/88

فيزيك

ID4113

به فارسي و انگليسي: قابل رويت در نسخه ديجيتال

AbstractIn all of the calculations on different substances which have been done by WIEN2k code Bloch functionshave been applied In this code Kohn Sham equations are solved with Full potential linearized augmentedplane wave method Although these functions show an interesting description for the crystal behavior inmomentum space and therefore are applied widely but for calculation of the properties related to electronbehavior in real space such as Quantum Transport these are not appropriate An alternative presentationthat can describe the electron behavior in real space is maximally localized Wannier Function Thesefunctions have attracted considerable attention recently because of their importance in investigation ofquantum transport of nanostructures One of the most famous codes to generate Wannier functions isWannier90 The input of Wannier90 is Bloch functions which are generated by pseudo potentialESPRESSO package pw2wannier90 program But the code which is written in this thesis and we havecalled it Isfahan2008 will make able each user to calculate the Wannier functions by using the data ofWien2k and exporting them to Wannier90 and finally comparing the result with the consequence ofESPRESSO As a test for Isfahan2008 code we chose Co2MnSi to calculate Wannier functions Generally speaking the required data to export to Wannier90 from every electronic structure code arethree files case mmn case amn and case eig which are including respectively the data of M and Amatrices and eigenvalues M matrix is the overlap matrix of periodical part of Bloch functions betweentwo different k points and two different band indexes And A matrix is the projection of initial guess ofWannier functions on Bloch functions More details about these data have been explained in the thesis Consequently if we succeed to calculate the mentioned data we can calculate the Wannier functions andfinally this approach help us in studying the properties which are related to the electron behavior in realspace pdfMachine Is a pdf writer that produces quality PDF files with ease Produce quality PDF files in seconds and preserve the integrity of your original documents Compatible across nearly all Windows platforms if you can print from a windows application you can use pdfMachine Get yours now

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