Electronic structure of CrN: A comparison between different exchange correlation potentials
نویسندگان
چکیده
A. S. Botana,1,2,* F. Tran,3 V. Pardo,1,2 D. Baldomir,1,2 and P. Blaha3 1Departamento de Fı́sica Aplicada, Universidade de Santiago de Compostela, E-15782 Campus Sur s/n, Santiago de Compostela, Spain 2Instituto de Investigacións Tecnolóxicas, Universidade de Santiago de Compostela, E-15782 Campus Sur s/n, Santiago de Compostela, Spain 3Institute of Materials Chemistry, Vienna University of Technology, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria (Received 12 April 2012; published 11 June 2012)
منابع مشابه
Theoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...
متن کاملNBO Analysis of Structural and Electronic Properties in B30N20
In this paper, the structural properties of the B30N20 molecule have been investigated at B3LYP/6-31G (d) level of theory. The optimized structure and electronic properties calculations for the studiedmolecule have been performed using Gaussian 03 program. A mathematical equation of third degreewas exploited for the correlation and exchange energy with the number of primitives. The NaturalBondi...
متن کاملمیزان همبستگی سیستم ابررسانای Sr2RuO4 تحت محاسبات اصول اولیه LSDA و LSDA+U
We have calculated the electronic structure of Sr2RuO4 using the full potential linearized augmented plane wave method in the spin polarized local density approximation. By this calculation, we identify the contribution of different electronic states near Fermi surface and study some electronic parameters like crystal electric field, exchange splitting, and hybridization between different atoms...
متن کاملComparison between exact and semilocal exchange potentials: An all-electron study for solids
The exact-exchange (EXX) potential, which is obtained by solving the optimized-effective potential (OEP) equation, is compared to various approximate semilocal exchange potentials for a set of selected solids (C, Si, BN, MgO, Cu2O, and NiO). This is done in the framework of the linearized augmented plane-wave method, which allows for a very accurate all-electron solution of electronic structure...
متن کاملبررسی خواص ساختاری و الکترونی بلورCaS
The electronic and structural properties of CaS are calculated using full potential linearized augmented plane wave (FP-LAPW) method within the local density approximation (LDA) and generalized gradient approximation (GGA) for the exchange-correlation energy. For both structures, NaCl structure (B1) and CsCl structure (B2), the obtained values for lattice parameters, Bulk modulus and its pres...
متن کامل