Paper Information

Title: 

CALCULATION OF ELECTRONIC STRUCTURE OF MGB2 SUPERCONDUCTOR WITH DIFFERENT APPROXIMATIONS

Type: PAPER
Author(s): SALEHI HAMDOLLAH,AHMADI ALI
 
 
 
Name of Seminar: IRAN PHYSICS CONFERENCE
Type of Seminar:  CONFERENCE
Sponsor:  PHYSICS SOCIETY OF IRAN
Date:  2005Volume -
 
 
Abstract: 

IN THIS PAPER THE ELECTRONIC STRUCTURE OF MGB2 SUPERCONDUCTOR HAS BEEN STUDIED. THE CALCULATIONS HAVE BEEN PERFORMED USING A FULL POTENTIAL-LINEARIZED AUGMENTED PLANE WAVE (FP-LAPW) METHOD IN THE FRAMEWORK OF DENSITY FUNCTIONAL THEORY (DFT) WITH THE GENERALIZED GRADIENT APPROXIMATION (GGA) BY WIEN2K PACKAGE. THE COMPOUND, LATTICE CONSTANT, BULK MODULE AND COMPRESSIBILITY IN DIFFERENT DIRECTIONS HAVE BEEN CALCULATED. THE RESULTS EXPRESS THIS FACT THAT THE CALCULATION USING BY GGA HAS BETTER AGREEMENTS WITH THE OTHER THEORETICAL AND EXPERIMENTAL APPROXIMATIONS. ALSO, THE AMOUNT OF THE LINEAR COMPRESSIBILITY IN C DIRECTION IS TWICE OF THAT IN THE DIRECTION.

 
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