Estimation of J magnetic coupling - Revision history

Ftran at 08:48, 11 April 2023

2023-04-11T08:48:45Z

2019-11-14T13:22:04Z

Download

← Older revision		Revision as of 13:22, 14 November 2019
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	== Download ==		== Download ==
	[~~http~~:~~//www.vasp.at/vasp-workshop/examples/~~nio_Jcoupl.tgz nio_Jcoupl.tgz]		[[Media:nio_Jcoupl.tgz\| nio_Jcoupl.tgz]]
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	~~[[VASP_example_calculations\|To the list of examples]] or to the [[The_VASP_Manual\|main page]]~~

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

2017-03-15T10:34:51Z

@@ Line 8: / Line 8: @@
 ----
 *{{TAG|INCAR}}
-Magnetism
+ NiO GGA+U AFM
-  ISPIN     = 2
+   {{TAGBL|SYSTEM}}    = "NiO"
-  MAGMOM    = 2.0 -2.0 2*0  # AFM conf.
-  # MAGMOM    = 2*2.0 2*0  # FM conf.
+ Electronic minimization
-Mixer
+ Mixer
-  AMIX      = 0.2
+   {{TAGBL|AMIX}}      = 0.2
-  BMIX      = 0.00001
+   {{TAGBL|BMIX}}      = 0.00001
-  AMIX_MAG  = 0.8
+   {{TAGBL|AMIX_MAG}}  = 0.8
-  BMIX_MAG  = 0.00001
+   {{TAGBL|BMIX_MAG}}  = 0.00001
 *{{TAG|KPOINTS}}
@@ Line 71: / Line 71: @@
 ----
 Necessarely, the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the obtained value, similar calculations could be done using a [[NiO HSE06|hybrid functional]].
 == Download ==
 [http://www.vasp.at/vasp-workshop/examples/nio_Jcoupl.tgz nio_Jcoupl.tgz]
 ----
 [[VASP_example_calculations|To the list of examples]] or to the [[The_VASP_Manual|main page]]
 [[Category:Examples]]

2017-02-27T14:38:22Z

2017-02-27T14:37:42Z

← Older revision		Revision as of 14:37, 27 February 2017
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			Necessarely, the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the obtained value, similar calculations could be done using a [[NiO HSE06\|hybrid functional]].

	~~Necessarely~~, ~~the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the obtained value~~, ~~similar calculations could be done using a [[NiO HSE06~~\|~~hybrid functional]].~~		== Used INCAR Tags ==
			{{TAG\|AMIX}}, {{TAG\|AMIX_MAG}}, {{TAG\|BMIX}}, {{TAG\|BMIX_MAG}}, {{TAG\|EDIFF}}, {{TAG\|ENCUT}}, {{TAG\|ISMEAR}}, {{TAG\|ISPIN}}, {{TAG\|ISTART}}, {{TAG\|ISYM}}, {{TAG\|LDAU}}, {{TAG\|LDAUJ}}, {{TAG\|LDAUL}}, {{TAG\|LDAUPRINT}}, {{TAG\|LDAUTYPE}}, {{TAG\|LDAUU}}, {{TAG\|LMAXMIX}}, {{TAG\|LORBIT}}, {{TAG\|LREAL}}, {{TAG\|MAGMOM}}, {{TAG\|NELMIN}}, {{TAG\|SYSTEM}}

	== Download ==		== Download ==

2016-09-01T09:10:03Z

Download

← Older revision		Revision as of 09:10, 1 September 2016
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	== Download ==		== Download ==
	[http://www.vasp.at/vasp-workshop/examples/~~NiO_magnetism~~.tgz ~~NiO_magnetism~~.tgz]		[http://www.vasp.at/vasp-workshop/examples/nio_Jcoupl.tgz nio_Jcoupl.tgz]

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2016-09-01T08:59:15Z

← Older revision		Revision as of 08:59, 1 September 2016
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	Necessarely, the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the obtained value, similar calculations could be done using a [[NiO HSE06\|hybrid functional]].		Necessarely, the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the obtained value, similar calculations could be done using a [[NiO HSE06\|hybrid functional]].

			== Download ==
			[http://www.vasp.at/vasp-workshop/examples/NiO_magnetism.tgz NiO_magnetism.tgz]

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2016-08-31T23:42:08Z

← Older revision		Revision as of 23:42, 31 August 2016
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	Necessarely, the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the ~~obtain~~ value, similar calculations could be done using a [[NiO HSE06\|hybrid functional]].		Necessarely, the J magnetic coupling decreases with the increasing of the U<sub>eff</sub> value. To assess the obtained value, similar calculations could be done using a [[NiO HSE06\|hybrid functional]].

2016-08-31T23:41:11Z

← Older revision		Revision as of 23:41, 31 August 2016
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	''<u>Exercise :</u>'' Study the change of the 180° superexchange coupling J<sub>2</sub> between the next nearest neighbors (d<sub>Ni-Ni</sub> = 4.17 A) by varying the U<sub>eff</sub> value. The following equation J<sub>2</sub> = (E<sub>FM</sub> - E<sub>AFM</sub>) / 12 expresses the super exchange Ni-O-Ni coupling as a function of the energy difference of the ~~antiferromagnetic~~ (~~AFM~~) and ~~ferromagnetic~~ (FM) configurations. In this case, the superexchange coupling J<sub>1</sub> between the nearest neighbors is neglected. The theoretical results can be compared to the experimental one : J<sub>2</sub> = 19.01 meV (Hutchings M. T., Samuelsen E. J., ''Phys. Rev. B 6'', 9, '''1972''', 3447)		''<u>Exercise :</u>'' Study the change of the 180° superexchange coupling J<sub>2</sub> between the next nearest neighbors (d<sub>Ni-Ni</sub> = 4.17 A) by varying the U<sub>eff</sub> value. The following equation J<sub>2</sub> = (E<sub>FM</sub> - E<sub>AFM</sub>) / 12 expresses the super exchange Ni-O-Ni coupling as a function of the energy difference of the ferromagnetic (FM) and antiferromagnetic (AFM) configurations. In this case, the superexchange coupling J<sub>1</sub> between the nearest neighbors is neglected. The theoretical results can be compared to the experimental one : J<sub>2</sub> = 19.01 meV (Hutchings M. T., Samuelsen E. J., ''Phys. Rev. B 6'', 9, '''1972''', 3447)

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2016-08-31T23:40:39Z

← Older revision		Revision as of 23:40, 31 August 2016
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	''<u>Exercise :</u>'' Study the change of the 180° superexchange coupling J<sub>2</sub> between the next nearest neighbors (d<sub>Ni-Ni</sub> = 4.17 A) by varying the U<sub>eff</sub> value. The following equation J<sub>2</sub> = (E<sub>FM</sub> - E<sub>AFM</sub>) / 12 expresses the super exchange coupling as a function of the energy difference of the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. In this case, the superexchange coupling J<sub>1</sub> between the nearest neighbors is neglected. The theoretical results can be compared to the experimental one : J<sub>2</sub> = 19.01 meV (Hutchings M. T., Samuelsen E. J., ''Phys. Rev. B 6'', 9, '''1972''', 3447)		''<u>Exercise :</u>'' Study the change of the 180° superexchange coupling J<sub>2</sub> between the next nearest neighbors (d<sub>Ni-Ni</sub> = 4.17 A) by varying the U<sub>eff</sub> value. The following equation J<sub>2</sub> = (E<sub>FM</sub> - E<sub>AFM</sub>) / 12 expresses the super exchange Ni-O-Ni coupling as a function of the energy difference of the antiferromagnetic (AFM) and ferromagnetic (FM) configurations. In this case, the superexchange coupling J<sub>1</sub> between the nearest neighbors is neglected. The theoretical results can be compared to the experimental one : J<sub>2</sub> = 19.01 meV (Hutchings M. T., Samuelsen E. J., ''Phys. Rev. B 6'', 9, '''1972''', 3447)

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