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DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)

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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. 2014
Subjects:
Elastic constants
Ortho-elastic
Bonding properties
Orthorhombic structure
FPLAPW
DFT
Online Access:http://dspace.unimap.edu.my:80/dspace/handle/123456789/31183
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spelling my.unimap-311832014-01-13T08:49:13Z DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic) Ali Hussain, Reshak, Prof. Dr. Morteza, Jamal maalidph@yahoo.co.uk m_jamal57@yahoo.com Elastic constants Ortho-elastic Bonding properties Orthorhombic structure FPLAPW DFT Link to publisher's homepage at http://www.elsevier.com/ A new package for calculating the elastic constants of orthorhombic structure is released. The package called ortho-elastic. The formalism of calculating the ortho-elastic constants is described in details. The 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. Several orthorhombic structure compounds were used to test the new package. We found that the calculated elastic constants using the new package show better agreement with the available experimental data than the previous theoretical results used different methods. In this package the second-order derivative E″() of polynomial fit E=E() of energy vs strains at zero strain (=0), used to calculate the orthorhombic elastic constants. 2014-01-13T08:49:13Z 2014-01-13T08:49:13Z 2012-12 Article Journal of Alloys and Compounds, vol. 543, 2012, pages 147-151 0925-8388 http://www.sciencedirect.com/science/article/pii/S0925838812013242 http://dspace.unimap.edu.my:80/dspace/handle/123456789/31183 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 Elastic constants
Ortho-elastic
Bonding properties
Orthorhombic structure
FPLAPW
DFT
spellingShingle Elastic constants
Ortho-elastic
Bonding properties
Orthorhombic structure
FPLAPW
DFT
Ali Hussain, Reshak, Prof. Dr.
Morteza, Jamal
DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
description Link to 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 DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
title_short DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
title_full DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
title_fullStr DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
title_full_unstemmed DFT calculation for elastic constants of orthorhombic structure within WIEN2K code: A new package (ortho-elastic)
title_sort dft calculation for elastic constants of orthorhombic structure within wien2k code: a new package (ortho-elastic)
publisher Elsevier B.V.
publishDate 2014
url http://dspace.unimap.edu.my:80/dspace/handle/123456789/31183
_version_ 1643796493043236864
score 13.214268

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