Electronic structure study of double perovskitesA2FeReO6(A=Ba,Sr,Ca)andSr2MMoO6(M=Cr,Mn,Fe,Co)by LSDA andLSDA+U
نویسندگان
چکیده
منابع مشابه
(M=Cr,Mn,Fe,Co) by LSDA and LSDA+U
We have implemented a systematic LSDA and LSDA+U study of the double perovskites A2FeReO6 (A=Ba,Sr,Ca) and Sr2MMoO6 (M=Cr,Mn,Fe,Co) for understanding of their intriguing electronic and magnetic properties. The results suggest a ferrimagnetic (FiM) and half-metallic (HM) state of A2FeReO6 (A=Ba,Sr) due to a pdd-π coupling between the down-spin Re5+/Fe3+ t2g orbitals via the intermediate O 2pπ on...
متن کاملAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
متن کاملDensity - functional study of Fe 3 Al : LSDA versus GGA
The local-spin-density approximation and the generalized-gradient approximation ~GGA! are used to perform density-functional total-energy calculations at zero temperature for Fe3Al in the ordered D03 and L12 structures. Our calculations show that commonly used GGA functionals fail to predict the experimentally stable D03 structure as the one with the lower total energy. This qualitative discrep...
متن کاملFirst-Principles Study of Structure, Electronic and Optical Properties of HgSe in Zinc Blende (B3) Phase
In this paper, the structural parameters, energy bands structure, density ofstates and charge density of HgSe in the Zincblende(B3) phase have been investigated.The calculations have been performed using the Pseudopotential method in theframework of density functional theory (DFT) by Quantum Espresso package. Theresults for the electronic density of states (DOS) show tha...
متن کاملTheoretical Study of electronic Structure of [CoF6]3" Complex embedded in Nano-Ring
Density functional theory calculations (DFT), as well as hybrid methods (B3LYP) for Bi8N18-[CoF6]3- complexhave been carried out to study the non-bonded interaction. The geometry of the 1313N18 has been optimized atB3LYP method with EPR-II basis set and geometry of the [CoF6]3 have been optimized at B3LYP method withDe12-TZVP basis set and Stuttgart RSC 1997 Effective Core Potential. The electr...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2001
ISSN: 0163-1829,1095-3795
DOI: 10.1103/physrevb.64.125126