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Questions tagged [materials-design]

For questions related to the use of modelling in materials design. Examples include high-throughput calculations to scan for candidates improving macroscopic properties over reference materials.

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4 votes
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Which researchers in electrical engineering do work related to DFT?

I would like to gain knowledge about how DFT calculations can be specifically used in the subject of electrical engineering. It would really help if people in the community can direct me towards ...
epsilon02fft's user avatar
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3 votes
0 answers
28 views

How to model NiTe2 (011) plane using ASE

I have modeled the (011) plane of NiTe2 using ASE by cutting through bulk ,by the code given below ...
Joyal sunny's user avatar
3 votes
0 answers
28 views

How to model and compute the structure of high entropy alloys (HEAs) using SSOS methods with ATAT

I've recently been working on structural modeling of HEAs and got a little confused when I read about the SSOS approach. I would appreciate it if anyone is familiar with the SSOS method or MCSQS and ...
Mou Arceus Tao's user avatar
2 votes
0 answers
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A problem to simulate the kinetic energy operator using some field going through a crystal

We know about a differentiation and integration operations and also other ones can be simulated by an analog way using electric circuits with operational amplifiers (here are articles of the ...
SFriendly's user avatar
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2 votes
0 answers
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Query about NiO structure

I have one query about the NiO structure. As per the literature, NiO is a rocksalt type of structure ( NaCl type) and exhibits an antiferromagnetic ordering of type-II cubic (fcc). I considered the ...
Poonam Sharma's user avatar
2 votes
0 answers
121 views

Generating unit cell from an optimized molecule in Avogadro?

I am trying to generate the unit cell for a material from the optimized coordinates of a molecule. I am able to generate an orthorhombic unit cell from the coordinates using utilities in Avogadro. ...
Hemanth Haridas's user avatar