How to do Ab initio thermodynamics calculations using DFT?

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Can SCAPS-1D be used to simulate 2D van der waals materials heteorsturctures?

I want to find example of use of SCAPS-1D for simulating 2D materials based devices. I found a few papers, but they do not specify it in the 2D limit or explicit inclusion of vdW's interaction.

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How to use Slack's equation to calculate lattice thermal conductivity in 2D materials?

Hi, We have been using Slacks equation to calculate the lattice thermal conductivity in bulk materials. But I am searching literature for finding out how the parameters and steps differ in case...

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How to perform convex hull calculations for 2D Materials?

Hi, I have used OQMD for convex hull calculations of bulk Heusler compounds. But, now I have 2D materials and want to find their hull distance. Is this possible? Is there a paper for this or a...

17 January 2023 2,536 1 View

How to use Deformation potential theory to calculate relaxation time and mobility in bulk anisotropic semiconductors using first-principles?

I have been searching literature to find the equation as well as technique to obtain relaxation time as well as mobility for 3D or bulk Orthorhombic structure by applying strain using deformation...

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How to use opt-BK86 type of vdWs functional as input-dft in quantum espresso?

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Can anyone kindly suggest research topics on Thermodynamic Property estimation?

I am an undergraduate in Chemical Engineering and seeking for suggestionson topics on thermodynamic property estimation that I may take up as my UG Thesis.

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Suggesting novel 2D monolayers using DFT

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Using Boltztrap with Wien2k

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How to generate a citation of my paper from ResearchGate?

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Is changing the medium during the experiment overestimate the results?

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Is it possible to plot the atom-projected band structure using GPAW?

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Should I include H atom into C3N5 when i am doing DFT modelling?

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Is there anyone with experience in TEM analysis who can assist with a manuscript for an upcoming journal?

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How to get links for copyrights for papers?

how to get links for copyrights for papers?

06 August 2024 7,410 1 View

How to determine positive-stained cells in FACS? Use isotype or unstained control?

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Are there any good simple systems or platforms to recommend?

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Why do exism movements become permanent dictatorship threats within liberal democracy thinking under majority rule-independent rule of law system?

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How to use Density Functional Theory to calculate carrier mobilities of solid system?

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Riaz A. Khan

Check out:

Physical Review, 2004, B 70(2); DOI: 10.1103/PhysRevB.70.024103

Eesha Andharia

Hi. Thank you for your replies. But I want a more focused answer on creating surfaces of the bulk materials and checking their stability.

Alexander Hofmann

Hi Eesha, check here, please:

Article Hydrogen adsorption on the tetragonal ZrO2(101) surface: a t...

We compared also how to calculate surface energies with different methods.

Hth, Alex