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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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Bibliographic Details
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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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
score 13.214268

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