When I am trying to find the theoretical value of Fermi energy of TiO2, I got 9.9520 ev (for crystal). Can anyone tell me what is the exact value of TiO2 ?
I Think it depends on the phases of TiO2 and no one can surely claim the exact value.
I am already using Quantum espresso. Now I want to calculate the elastic constant using the Elastic code. Can anyone suggest the way to do it?
01 February 2015 2,723 1 View
I am trying to prepare an input file in the quantum espresso. I want to know how the atomic positions and k points can be described. For example, if I want to do the calculations for Al doped ZnO?
03 April 2014 5,240 1 View
I have downloaded quantum espresso v5.0.2 and as per the users doc I have installed it. when I am trying to run si.scf.in using pw.x command I am getting STOP 2 in terminal. As I am a new user...
02 March 2014 9,488 2 View
How to develop investments in renewable energy sources?
08 August 2024 5,112 3 View
Dear all! Oxygen vacancies do raise negatively the Fermi level by increasing the negative charge in the semiconductor crystal structure. In the case of n-type semiconductors, I wonder if this...
30 July 2024 8,339 2 View
Hello. Thanks for your consideration to see my question. Recently, I conducted XPS anaylsis of g-CN that is prepared from thermal polycondensation of DCDA, so-called conventional bulk-g-CN,...
30 July 2024 9,824 2 View
I am looking to predict some production for future onshore wind energy production in Portugal, is there any database with info of performances of the existing wind farms in the country? something...
28 July 2024 1,750 1 View
I have different polymer solutions and I hypothesize that water molecules are retained based on the water-polymer interactions, so the amount of free water is less to intercat with drug tablet....
28 July 2024 9,545 6 View
The aim of the research here is to prevent the propagation of the crack in the fabricated elastic medium with useful applications.
25 July 2024 9,976 3 View
I am an undergraduate mechanical engineering student seeking suggestions on topics related to either thermodynamics, fluid mechanics, heat transfer or renewable energy for my final year project....
24 July 2024 4,058 5 View
Is it feasible to employ an artificial sun in the experimental investigation of concentrated solar energy systems, specifically linear Fresnel systems? If the answer is affirmative, what type of...
22 July 2024 9,710 6 View
I performed mmpbsa of protein-protein complex simulation on gromacs. My binding free energy is +166781. This complex is stable when experimentally produced in wet lab. In index.ndx I grouped...
19 July 2024 4,120 5 View
Hi, everyone This figure depicts a simulation of an electrostatic energy harvesting system in COMSOL Multiphysics software. My question is regarding the relationship between the changes in...
19 July 2024 4,694 4 View