Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method
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 calculat...
| Main Authors: | , |
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| Format: | Article |
| Language: | English |
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Isfahan University of Technology
2012-03-01
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| Series: | Iranian Journal of Physics Research |
| Subjects: | |
| Online Access: | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-551&slc_lang=en&sid=1 |
| _version_ | 1818556183825350656 |
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| author | E Ghasemikhah S Jalali Asadabadi |
| author_facet | E Ghasemikhah S Jalali Asadabadi |
| author_sort | E Ghasemikhah |
| collection | DOAJ |
| description | 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 (EFGs) at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs) show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound. |
| first_indexed | 2024-12-13T23:44:07Z |
| format | Article |
| id | doaj.art-0b137f7f9bb44c208ccb8cd876c17bd8 |
| institution | Directory Open Access Journal |
| issn | 1682-6957 |
| language | English |
| last_indexed | 2024-12-13T23:44:07Z |
| publishDate | 2012-03-01 |
| publisher | Isfahan University of Technology |
| record_format | Article |
| series | Iranian Journal of Physics Research |
| spelling | doaj.art-0b137f7f9bb44c208ccb8cd876c17bd82022-12-21T23:27:04ZengIsfahan University of TechnologyIranian Journal of Physics Research1682-69572012-03-01114387396Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons methodE GhasemikhahS Jalali AsadabadiThis 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 (EFGs) at the uranium site in UBi2 compound were calculated and compared with the experiment. The EFGs were predicted experimentally at the U site to be very small in this compound. The EFG calculated by the EECE functional are in agreement with the experiment. The densities of states (DOSs) show that 5f U orbital is hybrided with the other orbitals. The plotted Fermi surfaces show that there are two kinds of charges on Fermi surface of this compound.http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-551&slc_lang=en&sid=1electric field gradientsUBi2hybriding5f U orbitalfermi surface |
| spellingShingle | E Ghasemikhah S Jalali Asadabadi Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method Iranian Journal of Physics Research electric field gradients UBi2 hybriding 5f U orbital fermi surface |
| title | Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method |
| title_full | Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method |
| title_fullStr | Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method |
| title_full_unstemmed | Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method |
| title_short | Electronic properties of antiferromagnetic UBi2 metal by exact exchange for correlated electrons method |
| title_sort | electronic properties of antiferromagnetic ubi2 metal by exact exchange for correlated electrons method |
| topic | electric field gradients UBi2 hybriding 5f U orbital fermi surface |
| url | http://ijpr.iut.ac.ir/browse.php?a_code=A-10-1-551&slc_lang=en&sid=1 |
| work_keys_str_mv | AT eghasemikhah electronicpropertiesofantiferromagneticubi2metalbyexactexchangeforcorrelatedelectronsmethod AT sjalaliasadabadi electronicpropertiesofantiferromagneticubi2metalbyexactexchangeforcorrelatedelectronsmethod |