What are the ways to measure Curie Temperature using ab-initio techniques(in VASP) or Green's Function based method?

More Junaid Jami's questions See All

Query about Liquid Crystals?

Dear Researchers, Can you please tell me that from which company we can purchase the following Liquid Crystals: HTD028200, NJU-LDn-4, 1825 ?

23 June 2024 7,757 2 View

What are the sources of financing energy subsidy? Are there any literature on it?

Energy subsidy provision is an easy task but how to finance that and the channel through which you can provide subsidy, one of the major way is to finance through budget allocation and for...

09 June 2024 3,725 0 View

How can i find the optimal level of energy subsidy level? Are there any energy subsidy policy for Pakistan which is most recent? How can i get that?

Energy subsidy being majorly contributing to current expenditure is impacting the fiscal deficit highly so, an optimal level is required. The policy of energy subsidy is to improve the welfare...

08 June 2024 3,001 1 View

Which size of pots should be used for straw with soil and what should be ratio of straw and soil?

Corn straw with soil, how much quantity of both should be used and which size of pots should be? Crop is Wheat.

24 March 2024 6,296 0 View

Which reference electrode can be used to study corrosion the metal in Li-based battery electrolyte?

which reference electrode can be used to study corrosion of the metal in Li-based battery electrolyte? As LiPF6 can produce HF which can dissolve the glass, or if you use Ag/AgCl reference...

31 January 2024 3,836 2 View

How long an open bottle of Li-based electrolytes can be used?

I want to ask. once the bottle of LiPF6 in DMC is opened in the glovebox. How long we can use that open-bottle electrolyte? or how long the electrolyte inside the bottle will not be contaminated....

22 January 2024 2,174 1 View

How to apply model stability and diagnostic tests (CUSUM and Heteroskasticity) in Eviews while using Panel ARDL?

I have used panel ARDL estimation technique in one of my studies in progress. My question is: How to apply model stability and diagnostic tests (CUSUM and Heteroskasticity) in Eviews while using...

21 November 2023 6,398 2 View

Can composite of LDPE (low density polyethylene) and PANI (polyaniline) be made other than extrusion? can we make this composite by solution mixing?

can anyone help in selecting the suitable solvent?

17 October 2023 9,039 3 View

SPRKKR for interstitially doped alloy, .sys created by cif2cell?

Dear SPRKKR users, I was trying scf SPRKKR calculations for an interstitially doped Heusler alloy and I am getting the following error in the output file : VAR(2) = 0 for (T,N,L,K,M;S,NSOL)...

04 September 2023 6,765 0 View

Literature required for Ni and chromate based coatings for pure copper?

I am searching literature for pure nickel coating and Ni-P coating on pure copper and I found few works on Ni-P coating but did not find anything on pure Ni coating on copper. Moreover, people use...

03 September 2023 3,165 0 View

VASP recognize my insulating alloy structure as not insulating?

Hi, Recently I was running VASP to calculate the spontaneous polarization of my alloy structure. I followed the instructions in this PDF wrote by Dr. Nabin (Nabaraj) Pokhrel, below is my INCAR...

07 August 2024 486 5 View

How to build a heterostructure of two materials having different space group?

How to build a heterostructure in VESTA/VASP of two pristine materials having different space group and structure?

27 July 2024 739 2 View

How can I use DFT-D3 correction ( Siesta version 5.0.1)?

Dear Siesta Users, I installed Siesta 5.0.1 and I want to use Grimme's D3 correction. According to the 5.0.1 manual, I could use a few parameters to include the D3 correction in the...

27 July 2024 5,748 0 View

Reason for discontinuities in my Band structure?

Hey All! I am wondering what might be wrong with my band structure. I did the calculations using VASP and plotted the results using Origin. Although I have tried changing various input...

25 July 2024 2,920 11 View

MDCI module in Orca software?

Dear Researchers, My question is associated with the "MDCI" method in Orca. Please let me clarify my question using a simple example: Suppose we are going to perform CBS extrapolation using "!...

21 July 2024 1,632 0 View

Is it possible to run the AIMD within a system using virtual crystal approximation (VCA)?

I want to study the thermal properties of a mixed system which is constructed by virtual crystal approximation in VASP. When I try to run the ab initio Molecular Dynamics of this system in VASP, I...

19 July 2024 6,569 3 View

Please, from the computational calculations of an organic compounds using Gaussian program?

Using DFT/B3LYP/6-311++G

17 July 2024 7,720 1 View

How to perform band structure calculation of a bulk, nonmagnetic superconductor with spin-orbit coupling using vasp?

I'm new to VASP and I'm trying to calculate the band structure of a bulk, nonmagnetic superconductor with a tetragonal crystal structure. I'm including spin-orbit coupling (SOC) in my...

09 July 2024 5,641 3 View

Hybrid functional with meta-GGA in VASP?

Long story short, the VASP manual delineates that the metal-GGA could be utilized for hybrid functional with appropriate Fock operator using AEXX tag. However, there are no explicit notifications...

07 July 2024 2,713 3 View

How to calculate Raman Spectra using VASP?

Is there any specific method to calculate raman spectra using vasp?

10 June 2024 872 1 View

Dibya Prakash Rai

You have to calculate exchange energy first.

Junaid Jami

Dibya Prakash Rai How do I do at? Can you please help?

Ramesh Paudel

Follow this article

https://doi.org/10.1002/qua.26417

I am interested in calculation of the exchange interactions and a step to step guide in doing so. Can you provide any video or some tutorial? Ramesh Paudel Dibya Prakash Rai

Sufyan Naji

Have look at the following articles :

1- https://www.researchgate.net/publication/257218572_Monte_Carlo_study_of_phase_transitions_and_magnetic_properties_of_LaMnO3_Heisenberg_model

2-https://www.researchgate.net/publication/260337776_Adsorption_of_Co_and_Ni_on_Graphene_with_a_Double_Hexagonal_Symmetry_Electronic_and_Magnetic_Properties

https://www.researchgate.net/publication/259542196_Electronic_and_Magnetic_Properties_of_Iron_Adsorption_on_Graphene_with_Double_Hexagonal_Geometry

https://www.researchgate.net/publication/260723673_First-principles_study_of_the_magnetic_stability_and_the_exchange_couplings_of_LaMn2O5

Junaid Jami calculate FM-AFM eneregy energy difference.