tetragonal.materials-mine.com

Heusler Database

This page is the front-end to our Heusler database. At present we are interested in the mechanism for the tetragonal distortion that occurs in a few Heuslers, as such the format of the website reflects this. The data is calculated using the VASP implementation of density functional theory (DFT), further details of the calculation can be found here. A daily sql dump of the tetragonal database is provided here. Created by Thomas Archer, Trinity College, Dublin - -.

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Heusler Database | tetragonal.materials-mine.com Reviews

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This page is the front-end to our Heusler database. At present we are interested in the mechanism for the tetragonal distortion that occurs in a few Heuslers, as such the format of the website reflects this. The data is calculated using the VASP implementation of density functional theory (DFT), further details of the calculation can be found here. A daily sql dump of the tetragonal database is provided here. Created by Thomas Archer, Trinity College, Dublin - -.

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Heusler Database | tetragonal.materials-mine.com Reviews

https://tetragonal.materials-mine.com

This page is the front-end to our Heusler database. At present we are interested in the mechanism for the tetragonal distortion that occurs in a few Heuslers, as such the format of the website reflects this. The data is calculated using the VASP implementation of density functional theory (DFT), further details of the calculation can be found here. A daily sql dump of the tetragonal database is provided here. Created by Thomas Archer, Trinity College, Dublin - -.

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tetragonal.materials-mine.com

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Heusler Database

http://www.tetragonal.materials-mine.com/elements.php

DFT energy per atom. Created by Thomas Archer, Trinity College, Dublin - -.

2

Heusler Database

http://www.tetragonal.materials-mine.com/calculation_details.html

This database is calculated using the VASP. Implementation of density functional theory (DFT). We use a value of ENMAX = 980 eV to determine the plane-wave cut-off and a k-grid fixed at 11x11x11 and the pre built pseudopotentials. We find that these parameters are an overkill, however since we are working in the spirit of high-throughput computing we want no questions over the validity of the calculations. Created by Thomas Archer, Trinity College, Dublin - -.

3

Heusler Database

http://www.tetragonal.materials-mine.com/new_form.php

When predicting new Heuslers it is useful to consider what is already known. The periodic table above illustrates the areas of the periodic table where the constituent elements X,Y and Z are found in the known Heuslers. 1] P J. Webster and K. R. A. Ziebeck, "Heusler Alloys," in Landolt-B rnstein New Series Group III, Vol. 19C, H. R. J. Wijn (Ed.) (Springer, Berlin, 1988) p. 75. Calculation will be performed over a range of c/a ratios, please select the range:. Number of materials calculated: 279814.

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tetragonal.materials-mine.com

Heusler Database

This page is the front-end to our Heusler database. At present we are interested in the mechanism for the tetragonal distortion that occurs in a few Heuslers, as such the format of the website reflects this. The data is calculated using the VASP implementation of density functional theory (DFT), further details of the calculation can be found here. A daily sql dump of the tetragonal database is provided here. Created by Thomas Archer, Trinity College, Dublin - -.

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