Ni 100 surface DOS - Revision history

Karsai: /* Download */

2019-11-14T13:55:27Z

Download

← Older revision		Revision as of 13:55, 14 November 2019
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	{{Sur_sci}}		{{Sur_sci}}

	~~Back to the [[The_VASP_Manual\|main page]].~~

	[[Category:Examples]]		[[Category:Examples]]

2019-11-14T09:53:16Z

Download

← Older revision		Revision as of 09:53, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]		[[Media:Ni100clean_LDOS.tgz\| Ni100clean_LDOS.tgz]]

	{{Sur_sci}}		{{Sur_sci}}

2019-06-07T13:35:28Z

2017-08-10T11:15:24Z

← Older revision		Revision as of 11:15, 10 August 2017
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]		[http://www.vasp.at/vasp-workshop/examples/Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]
	~~----~~
	~~[[VASP tutorials\|To the list of examples]] or~~ to the [[The_VASP_Manual\|main page]]		{{Sur_sci}}

			Back to the [[The_VASP_Manual\|main page]].

	[[Category:Examples]]		[[Category:Examples]]

2017-07-04T11:14:18Z

Download

← Older revision		Revision as of 11:14, 4 July 2017
Line 100:		Line 100:
	[http://www.vasp.at/vasp-workshop/examples/Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]		[http://www.vasp.at/vasp-workshop/examples/Ni100clean_LDOS.tgz Ni100clean_LDOS.tgz]
	----		----
	[[~~VASP_example_calculations~~\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]		[[VASP tutorials\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]

	[[Category:Examples]]		[[Category:Examples]]

2017-05-15T13:39:47Z

Calculation

← Older revision		Revision as of 13:39, 15 May 2017
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	*The DOS of can be plotted using p4vasp:		*The DOS of can be plotted using p4vasp:
	[[File:Fig Ni 100 surfDOS 2.png\|~~600px~~]]		[[File:Fig Ni 100 surfDOS 2.png\|800px]]

	== Download ==		== Download ==

2017-05-15T13:37:03Z

Calculation

← Older revision		Revision as of 13:37, 15 May 2017
Line 95:		Line 95:

	*The DOS of can be plotted using p4vasp:		*The DOS of can be plotted using p4vasp:
	{{File:Fig Ni 100 surfDOS 2.png\|600px}}		[[File:Fig Ni 100 surfDOS 2.png\|600px]]

	== Download ==		== Download ==

2017-05-15T13:36:44Z

Calculation

← Older revision		Revision as of 13:36, 15 May 2017
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	*Magnetic moment int the center "bulk like".		*Magnetic moment int the center "bulk like".

	*The surface and bulk projected DOS plotted for each ~~sping~~ component spearately should ~~look like~~ the ~~following~~:		*The surface and bulk projected-DOS plotted for each spin component spearately should show a band narrowing and larger exchange splitting at the surface:
	[[File:Fig Ni 100 surfDOS 1.png\|500px]]		[[File:Fig Ni 100 surfDOS 1.png\|500px]]
	**Band narrowing at surface.
	**Exchange splitting larger at surface.		*The DOS of can be plotted using p4vasp:
			{{File:Fig Ni 100 surfDOS 2.png\|600px}}

	== Download ==		== Download ==

2017-05-15T13:33:59Z

Calculation

← Older revision		Revision as of 13:33, 15 May 2017
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	*Magnetic moment int the center "bulk like".		*Magnetic moment int the center "bulk like".

	*The surface and bulk projected DOS for ~~the example calculation~~ should look like the following:		*The surface and bulk projected DOS plotted for each sping component spearately should look like the following:
	[[File:Fig Ni 100 surfDOS 1.png\|500px]]		[[File:Fig Ni 100 surfDOS 1.png\|500px]]
			**Band narrowing at surface.
			**Exchange splitting larger at surface.

	== Download ==		== Download ==

2017-05-15T13:32:39Z

Calculation

← Older revision		Revision as of 13:32, 15 May 2017
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	== Calculation ==		== Calculation ==

			*At the end of the {{TAG\|OUCAR}} file the information on the local charge and magnetization is given.
			total charge
			# of ion s p d tot
			----------------------------------------
			1 0.461 0.316 8.331 9.108
			2 0.483 0.466 8.323 9.273
			3 0.484 0.462 8.324 9.270
			4 0.490 0.481 8.329 9.300
			5 0.472 0.337 8.341 9.150
			----------------------------------------
			tot 2.390 2.062 41.648 46.100


			total charge
			# of ion s p d tot
			----------------------------------------
			1 -0.003 -0.019 0.715 0.692
			2 -0.008 -0.023 0.619 0.588
			3 -0.007 -0.024 0.620 0.589
			4 -0.008 -0.024 0.622 0.591
			5 -0.004 -0.020 0.705 0.681
			----------------------------------------
			tot -0.030 -0.110 3.281 3.141

			*Using {{TAG\|LORBIT}}=1 and changing {{TAG\|RWIGS}} the total number of electrons within the spheres coud be adapted (nickel pseudo-potential has a valence of 10).

			*Enhancement of the magnetic moment at the surface.

			*Magnetic moment int the center "bulk like".

			*The surface and bulk projected DOS for the example calculation should look like the following:
			[[File:Fig Ni 100 surfDOS 1.png\|500px]]

	== Download ==		== Download ==