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Calculation the structure and electronic properties of TaB2 using DFT - Softcover

Masoudi, Maryam

 
9783659597602: Calculation the structure and electronic properties of TaB2 using DFT
Softcover
ISBN 10: 3659597600 ISBN 13: 9783659597602
Verlag: LAP LAMBERT Academic Publishing, 2014

Inhaltsangabe

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.

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Über die Autorin bzw. den Autor

I am maryam masoudi, and graduated in Physics from IUT, Iran in 2008. I have got my M.S in Solid states Physics in 2011 from PNU, Iran. My main research interestes include computational Physics. I teach in university, too.

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Verlag
LAP LAMBERT Academic Publishing
Erscheinungsdatum
2014
Sprache
Englisch
ISBN 10 
3659597600
ISBN 13 
9783659597602
Einband
Taschenbuch
Anzahl der Seiten
68
Kontakt zum Hersteller
Nicht verfügbar
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