Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

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Main Authors:	Ali Hussain, Reshak, Prof. Dr., Morteza, Jamal
Other Authors:	maalidph@yahoo.co.uk
Format:	Article
Language:	English
Published:	Elsevier B.V. 2013
Subjects:	2D-optimize Density functional theory Equation of state Lattice constants New package
Online Access:	http://dspace.unimap.edu.my/xmlui/handle/123456789/23604
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Institution:	Universiti Malaysia Perlis
Language:	English

id	my.unimap-23604
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spelling	my.unimap-236042013-02-16T03:17:56Z Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize) Ali Hussain, Reshak, Prof. Dr. Morteza, Jamal maalidph@yahoo.co.uk 2D-optimize Density functional theory Equation of state Lattice constants New package Link to the publisher's homepage at http://www.elsevier.com/ A new package for calculating lattice constants and equation of state for hexagonal and tetragonal structure is released. We call it as 2D-optimize. The new package is compatible with the highly accurate all-electron full-potential (linearized) augmented plane-wave plus local orbital [FP-(L)APW+lo] method implemented in WIEN2k code. This package is available with WIEN2k code. We have performed a convenient volume and c/a structure optimization by using 2D-optimize package. First, we find the best value of c/a and therefore the energy for each volume, and then for those volumes and energies the equation of state (EOS) will obtained, and after that the value of c/a calculates within optimal volume. We have done 1D and 2D search of EOS for MnAs and Mg within PBE functional and compared the results with experimental data, the results of 2D search for EOS are better than 1D search of EOS. The cell parameters and the bulk modulus of 20 hexagonal structure compounds were calculated using the new package and compared with the experimental data. 2013-02-16T03:17:56Z 2013-02-16T03:17:56Z 2013-04-05 Article Journal of Alloys and Compounds, vol. 55, 2013, pages 362-366 0925-8388 http://www.sciencedirect.com/science/article/pii/S0925838812022475 http://hdl.handle.net/123456789/23604 en Elsevier B.V.
institution	Universiti Malaysia Perlis
building	UniMAP Library
collection	Institutional Repository
continent	Asia
country	Malaysia
content_provider	Universiti Malaysia Perlis
content_source	UniMAP Library Digital Repository
url_provider	http://dspace.unimap.edu.my/
language	English
topic	2D-optimize Density functional theory Equation of state Lattice constants New package
spellingShingle	2D-optimize Density functional theory Equation of state Lattice constants New package Ali Hussain, Reshak, Prof. Dr. Morteza, Jamal Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
description	Link to the publisher's homepage at http://www.elsevier.com/
author2	maalidph@yahoo.co.uk
author_facet	maalidph@yahoo.co.uk Ali Hussain, Reshak, Prof. Dr. Morteza, Jamal
format	Article
author	Ali Hussain, Reshak, Prof. Dr. Morteza, Jamal
author_sort	Ali Hussain, Reshak, Prof. Dr.
title	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
title_short	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
title_full	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
title_fullStr	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
title_full_unstemmed	Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)
title_sort	calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2d-optimize)
publisher	Elsevier B.V.
publishDate	2013
url	http://dspace.unimap.edu.my/xmlui/handle/123456789/23604
_version_	1643794047712624640

Calculation of the lattice constant of hexagonal compounds with two dimensional search of equation of state and with semilocal functionals a new package (2D-optimize)

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