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Anglický jazyk
Calculation the structure and electronic properties of TaB2 using DFT
Autor: Maryam Masoudi
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... Viac o knihe
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O knihe
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.
- Vydavateľstvo: LAP LAMBERT Academic Publishing
- Rok vydania: 2014
- Formát: Paperback
- Rozmer: 220 x 150 mm
- Jazyk: Anglický jazyk
- ISBN: 9783659597602
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