جلالیاسدآبادی, سعید
دانشگاه اصفهان
[ 1 ] - خواص الکترونی فلز پادفرومغناطیس UBi2 به روش تبادلی دقیق برای الکترونهای همبسته (EECE)
This study investigated the electronic properties of antiferromagnetic UBi2 metal by using ab initio calculations based on the density functional theory (DFT), employing the augmented plane waves plus local orbital method. We used the exact exchange for correlated electrons (EECE) method to calculate the exchange-correlation energy under a variety of hybrid functionals. Electric field gradients...
[ 2 ] - اثر آلاییدگی درون وجهی اتم کربن بر طول پیوندها در ساختار بلوری fcc-C60
Single and double equilibrium bond lengths of the fcc-C60 crystal were calculated in the absence and presence of the endohedral C atom as an impurity doped into each C60 cluster, i.e., fcc-C@C60, by means of fully-relaxed self-consistent calculations within the density functtional theory (DFT) employing the full potential-augmented plane waves plus local orbital (FP-APW+lo) method. The result s...
[ 3 ] - بررسی ساختار نواری بلور حالت جامد 60 fcc-C
We studied the architecture of the C60 cluster to drive its atomic positions which can be seen at room temperature. We then used the obtained carbon positions as a basis set for the fcc structure to construct the fcc-C60 compound. Self consistent calculations were performed based on the density functional theory (DFT) utilizing the accurate WIEN2K code to solve the single-particle Kohen-Sham eq...
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