Tutorials
Calculation of Opto-Electronic Properties of Orthorhombic Structure
This contribution is from my work of Magister's memoir. Electronic Properties: 1. Calculation of the band structure: To calculate the…
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Tutorials
Different parametrizations in the mBJ method
There are 4 parametrizations in the mBJ method. First parametrization: Unmodified version of Beck-Johnson Recently, Becke and Johnson15 (BJ)…
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Wien2k
Improving the modified Becke-Johnson exchange potential
David Koller, Fabien Tran, and Peter Blaha Phys. Rev. B 85, 155109 – Published 5 April 2012 The modified Becke-Johnson exchange potential [F.…
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Pressure-induced successive magnetic and structural phase transitions in Fe1.087Te
Abstract The crystal and magnetic structures of Fe 1.087 Te have been studied by neutron powder diffraction in the temperature range from…
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Wien2k
modified Becke-Johnson potential (mBJ) for band gaps (from userguide)
The modified Becke-Johnson exchange potential + LDA-correlation ( Tran and Blaha 2009 ) allows the calculation of band gaps with an accuracy si…
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Interfaces for Wien2k
LDA + Gutzwiller-Slave-Boson within Wien2k code
Overview of CyGutz with WIEN2k and model interfaces DFT-LDA The Density Functional Theory implementation within WIEN2k consists of several ste…
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mBJ Calculation
The modified Becke-Johnson potential analyzed
Abstract Recently in the Wien2k code, the modified Becke-Johnson potential (mBJLDA) was implemented. As the authors [Phys.Rev.Lett. 102, 226…
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Wien mailing list
Dealing with the U parameter (from wien mailing list)
Gavin Abo Thu, 28 May 2015 16:32:13 -0700 As far as I know, two methods are currently used to calculated U in WIEN2k [ http://www.cms.…
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mBJ Calculation
Accurate band gaps of semiconductors and insulators with a semilocal exchange-correlation potential.
Abstract A modified version of the exchange potential proposed by Becke and Johnson [J. Chem. Phys. 124, 221101 (2006)10.1063/1.2213970] is t…
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Hello, my name is Dr Abderrahmane Reggad. I'm a 53 year old and I am a researcher in materials' sciences.
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