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 determination of Exchange coupling parameter Date: 2020/11/23 04:44 Name: reza   Hi to all.In the calculation of the exchange coupling parameter for the Fe bulk case, a config file is used. in part of
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 Re: determination of Exchange coupling parameter ( No.1 ) Date: 2020/12/03 10:49 Name: Seungjin Kang  The first two indices are for the atom index defined in Atoms.SpeciesAndCoordinates section.Then the following three integers refer the Bravais lattice index.So if you set, [1 3 1 1 0], this means that you are calculating the exchange coupling between first atom in [0 0 0] cell and third atom in [1 1 0] cell. Re: determination of Exchange coupling parameter ( No.2 ) Date: 2020/12/06 00:13 Name: reza  hello Mr.kangthanks a lot for your reply.As I understand it, it is only possible to calculate the exchange coupling parameter between two atoms of different unit cells and not two atoms of one unit cell. Is there a way to calculate the exchange coupling parameter between two atoms of a single unit cell? thanks a lot. Re: determination of Exchange coupling parameter ( No.3 ) Date: 2020/12/07 09:19 Name: Seungjin Kang  >> Is there a way to calculate the exchange coupling parameter between two atoms of a single unit cell?You can just set the cell index to be [0 0 0].ex)Exchange parameter between atom 1 and atom 4 in the same cell: [1 4 0 0 0]Exchange parameter between atom 1 and atom 2 in the same cell: [1 2 0 0 0] Re: determination of Exchange coupling parameter ( No.4 ) Date: 2020/12/22 07:14 Name: reza  Hello Mr. KangI have questions about determining the exchange coupling parameter and use of them in determining curie temperature.I am studying the effect of Mn impurities on the magnetic properties of GaFeO3.the used input file is given below. 1 Ga 1.28066 9.38418 0.88738 6.5 6.5 off 2 Ga 7.43807 4.67018 4.17712 6.5 6.5 off 3 Ga 3.04057 9.38419 3.44838 6.5 6.5 off 4 Ga 5.67816 4.67019 1.61608 6.5 6.5 off 5 Ga 1.38022 2.85354 4.11797 6.5 6.5 off 6 Ga 7.33849 7.56756 0.94650 6.5 6.5 off 7 Ga 2.94099 2.85354 1.55696 6.5 6.5 off 8 Ga 5.77773 7.56756 3.50751 6.5 6.5 off 9 Fe 1.29944 5.45554 0.94921 9 5 off 10 Fe 7.41927 0.74155 4.11527 9 5 off 11 Fe 3.02180 5.45553 3.51022 9 5 off 12 Fe 5.69694 0.74153 1.55427 9 5 off 13 Fe 0.25846 7.47108 3.44746 5 9 off 14 Fe 8.46030 2.75713 1.61699 5 9 off 15 Fe 4.06277 7.47104 0.88644 5 9 off 16 Fe 4.65593 2.75709 4.17801 5 9 off 17 O 2.81474 3.97881 4.98049 3 3 off 18 O 5.90399 8.69286 0.08385 3 3 off 19 O 1.50641 3.97879 2.41946 3 3 off 20 O 7.21217 8.69290 2.64483 3 3 off 21 O 4.23188 4.03270 2.58837 3 3 off 22 O 4.48676 8.74669 2.47600 3 3 off 23 O 0.08933 4.03275 0.02736 3 3 off 24 O 8.62943 8.74675 5.03700 3 3 off 25 O 8.75954 1.84244 3.30464 3 3 off 26 O -0.04086 6.55641 1.75979 3 3 off 27 O 4.35660 1.84236 0.74363 3 3 off 28 O 4.36214 6.55633 4.32081 3 3 off 29 O 1.37497 1.83009 0.74846 3 3 off 30 O 7.34377 6.54412 4.31594 3 3 off 31 O 2.94622 1.83010 3.30948 3 3 off 32 O 5.77246 6.54411 1.75496 3 3 off 33 O 1.46273 6.32215 4.31628 3 3 off 34 O 7.25601 1.60819 0.74814 3 3 off 35 O 2.85852 6.32211 1.75530 3 3 off 36 O 5.86016 1.60815 3.30913 3 3 off 37 O 1.45280 8.81816 2.63396 3 3 off 38 O 7.26594 4.10423 2.43045 3 3 off 39 O 2.86840 8.81810 0.07294 3 3 off 40 O 5.85026 4.10422 4.99147 3 3 off Atoms 9 to 12 are Fe1, and atoms 13 to 16 are Fe2. the simulation was carried out on unit cell containing 40 atoms.I have calculated exchange coupling parameter between atoms 9 and 15 and the value 58.42 meV without negative was obtained. M.J.Han et al. in an article entitled " magnetic ordering and exchange interactions in multiferroic GaFeO3 " reported the value -105.75 in units of kelvin for exchange interaction parameter between Fe1 and Fe2 atoms.is there a relation between these two values؟And another question is about determining the curie temperature in GFO and Mn-doped GFO. I recently read an article entitled " Efficient Algorithm Based on Liechtenstein Method for Computing Exchange Coupling Constants Using Localized Basis Set'. This article discusses the calculation of the curie temperature. But I have trouble using this relation to determine the curie temperature. Thanks for the valuable tips.

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