Bookcover of Calculation the structure and electronic properties of TaB2 using DFT
Booktitle:

Calculation the structure and electronic properties of TaB2 using DFT

LAP LAMBERT Academic Publishing (2014-10-17 )

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ISBN-13:

978-3-659-59760-2

ISBN-10:
3659597600
EAN:
9783659597602
Book language:
English
Blurb/Shorttext:
Borides of transition metals are rather attractive materials for wide scale application in various fields of machine-building, metallurgy, instrument-making, chemical industry, etc. In this work, structural parameters and electronic properties of Tantalum diboride (TaB2) compound have been calculated and investigated in hexagonal phase with p6/mmm space group. The calculations have been performed with ultrasoft pseudopotential in the frame work of Density Functional Theory (DFT). Density functional theory provides a powerful tool for computations of the quantum state of atoms, molecules and solids, and of ab-initio molecular dynamics. These calculations have been done by using the plane waves (pw) method that implemented in Quantum Espresso package.
Publishing house:
LAP LAMBERT Academic Publishing
Website:
https://www.lap-publishing.com/
By (author) :
Maryam Masoudi
Number of pages:
68
Published on:
2014-10-17
Stock:
Available
Category:
Physical chemistry
Price:
35.90 €
Keywords:
DFT, Bulk modulus, TaB2, Structural parameters, compressibility, Electronic properties.

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