Regarding the curie temperature of CrI3

[soumyakanta panda]

Hi Users

I want to reproduce the result of transition temperature of CrI3-monolayer structure.

I have prepared

 the input file along with the .mat file but

 could

not get the correct result. A sharp fall of magnetisation is occured after 0 kelvin.

 kindly help me regarding this issue and point out the error in my file.

 Here I have attached my input file.

Thank you 

Soumya

IIT Bhubaneswar

[Richard Evans]

Hi Soumya,

I is non magnetic and should not be simulated

material[2]:non-magnetic = remove 

Not sure about the crystal structure but you may want to use the built-in hexagonal crystal structure

All the best,

Richard

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<CrI3.mat><input>

[soumyakanta panda]

Thanks a lot for the reply.

Yes I have also tried this by removing I from the material file and adding crystal structure as Hexagonal, but the simulation is aborted by showing unwanted crystal structure: hexagonal.

Is the hexagonal crystal structure is inbuilt or i should use hexagonal close packed structure with removing  z. 

Thanks and regards 

Soumya

[soumyakanta panda]

Thank you  Evans

I got the correct result.

Regards

Soumya

[Sotiris Fragkos]

Dear Soumya and Richard,

How did you solve the symmetry problem? I'm trying to perform calculations on CrTe2 which is a similar system to CrI3.

Best regards,

Sotirios Fragkos

[gabo...@gmail.com]

In the first post below, it has CrI3-monolayer.  So perhaps they could have used the

create:crystal-structure = kagome

like explained in the post at [1].  It looks like the kagome lattice [2] is only available in VAMPIRE 6.0 as kagome.cpp is seen at [3] but I don't see that same file there in VAMPIRE 5.0 at [4].

However, in the post below they have hexagonal close packed (hcp) such that it is likely that may have approached it based on a bulk definition of the structure using:

create:crystal-structure = hcp

At [3] and [4] there is an hcp.cpp.

Also, the VAMPIRE 5.0 manual [5] doesn't have "hexagonal" but does have "hcp" on page 28 as:

create:crystal-structure = string [sc,fcc,bcc,hcp,rocksalt; default sc] Defines
the default crystal lattice to be generated.

The VAMPIRE 6.0 manual [6] has:

create:crystal-structure = string [sc, fcc, bcc, hcp, heusler, kagome, rocksalt, spinel; default sc] Defines

the default crystal lattice to be generated. The code supports the basic metallic crystal types
simple cubic (sc), body-centred-cubic (bcc), face-centred-cubic (fcc) and hexagonal close-packed (hcp).
The code also supports important magnetic structures such as Heusler alloys (heusler), rock-salt such as NiO (rocksalt), spinels such as magnetite (spinel) and kagome lattices.

It does look like CrTe2 and CrI3 are both in the trigonal crystal system, just as you have written in your post below, but they have different hexagonal space groups [7] with space group numbers 164 [8] and 151 [9], respectively.

[1] https://groups.google.com/g/vampire-users/c/ubgiSq3X9AY/m/Irc0qNlfCgAJ

[2] https://en.wikipedia.org/wiki/Trihexagonal_tiling#Kagome_lattice

[3] https://github.com/richard-evans/vampire/tree/v6.0/src/unitcell

[4] https://github.com/richard-evans/vampire/tree/v5.0.0/src/unitcell

[5] https://vampire.york.ac.uk/resources/release-5/vampire-manual.pdf

[6] https://github.com/richard-evans/vampire/blob/v6.0/manual/InputFileCommandReference/Chapter.tex

[7] https://en.wikipedia.org/wiki/Hexagonal_crystal_family

[8] https://materialsproject.org/materials/mp-685055/

[9] https://materialsproject.org/materials/mp-1213805/

Hopefully the above information helps and kind regards,

Gavin

VAMPIRE user

[SOUMYAKANTA PANDA]

Hi Sotiris,

In the case of CrI3, I have used hcp structure as my crystal structure. I have considered the interactions only in the X-Y plane with high Z value in the c axis ( around 1000 A). As the Cr is the only one magnetic material, I have considered one material in the .mat file. So if your system structure is similar to it then you can verify the result by applying this.

Regards

Soumya

Regards,

Soumyakanta Panda

Research Scholar

Nano Magnetism and Magnetic Materials Laboratory

IIT Bhubaneswar, India

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