Questions tagged [physical-properties-of-materials]

Questions about modeling or theoretical/computational values for physical properties of materials such as ductility, Young's modulus, malleability, conductivity, specific heat capacity, density, etc.

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A viscoelastic material with nonconvex memory kernel?

The title is basically my question. Viscoelastic materials are characterized by a constitutive equation between stress and strain involving a convolution integral. This integral is weighted with a ...
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6 votes
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Analytical derivative method in ab initio molecular properties calculations

In order to relate results from quantum chemical calculations to experiment, it is essential to compute quantities that are directly available from measurements. Properties describe the "response&...
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4 votes
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How to implement Ueff​=U−J in a Quantum ESPRESSO input file?

I want to implement Ueff​=U−J in a Quantum ESPRESSO input file, but I don't know how to do that. I found the following on the internet: ...
  • 649
4 votes
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Predicting the band gap or some other properties of materials before running any calculations

Can we some how predict what sort of modulation will doping do to a material without actually running any calculations. Like perhaps we use the already known DOS of Zn in order to predict whether the ...
4 votes
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Recommendation for some papers on simulation of metallic metal

I want to simulate the collision between two gas giants, the inner layer of gas giant contains the layer of metallic hydrogen and a solid core, if two gas giants collide then the abrubt variation of ...
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3 votes
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Do I have to repeat my previous calculations after increasing 'diago_david_ndir' in the input file of the bandstructure calculations?

After doing the convergence test, 'vc-relax' and 'scf' calculations for my material using Quantum ESPRESSO everything went well. But when I wanted to do a 'bands' calculation for bandstructure I got ...
  • 649
3 votes
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Calculation of quantum capacitance for materials using Quantum Espresso

I wish to run DFT calculations on Quantum Espresso for the calculation of quantum capacitance. I have gone through literature, specifically, "Graphitic carbon nitride decorated with FeNi3 ...
  • 149
3 votes
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Is there a way to estimate the energy of desorption of an adsorbed molecule?

I'm studying the adsorption of several molecules in metal organic frameworks (MOFs) using both experimental and computational methods. Experimetally I can easily obtain the temperature at which a ...
  • 343
2 votes
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What software can simulate bulk magnetism?

I am interested in investigating bulk magnetism computationally. What are the packages available for it? Any help in this direction will be appreciated. Please answer with the format of the answer in ...
1 vote
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Are the cell parameters found after doing a 'vc-relax' calculation the ones used to calculate the material properties?

I created a CIF file using the experimental data from literature . After doing a 'vc-relax' calculation do I have to change the lattice parameter, CELL_PARAMETERS and ATOMIC_POSITIONS in my input file,...
  • 649