30 Questions 61 Answers 0 Followers
Questions related from M A Askari
how can we calculate the work function of 0-D (quantum dot or nanocrystal or molecules) and 3-D (bulk) materials using density functional theory?
01 January 2019 1,238 3 View
How can we calculate the impurity (dopant) carrier (electrons and holes) concentration in the host material at 0K by DFT calculations and at room temperature by using semi-classical theory or some...
02 February 2017 6,769 2 View
Could anyone tell me that how to do equilibrium molecular dynamic simulation to calculate lattice thermal conductivity by using which code?
01 January 2017 698 0 View
Could anyone specify bandgaps with respect to applications or vice versa, please? For example, a semiconductor within some specified lower and upper limit may give highest performance as a solar...
11 November 2016 2,793 3 View
Efficient DFT code for large quantum dots?
10 October 2016 7,339 11 View
Dear respected researchers, Could you please explain the key differences between insulator, topological insulator and band insulator based on their band structures? Thank you!
09 September 2016 4,764 3 View
I am interested in freely available code.
08 August 2016 5,161 0 View
Could we calculate transistor properties by transiesta? or by some other code than ATK? I would prefer freely available code. Looking for your valuable comments. Thank you.
08 August 2016 3,165 0 View
In addition to above question, could we calculate the characteristics of photodetectors by DFT/NEGF?
08 August 2016 1,908 0 View
Or in other way, what is the role of atomic radii and bond length distance between two atoms in the formation of covalent bonds?
07 July 2016 5,024 3 View
Dear experts, Please find attached structures of doped graphene during and after geometry optimization. I have optimized graphene supercell with substitutional doping in the hexagonal ring of the...
07 July 2016 8,033 8 View
There are many hybrid functionals (HSE06, PBE0, B3LYP) which are used for the calculation of band gap of the semiconductors. Could anyone tell me with references which hybrid functional(s) is more...
06 June 2016 3,760 3 View
How can we calculate the Fermi velocity of doped graphene? Usually the inter atomic distance is used in the calculations, however, the inter atomic distance in doped graphene varies between C-C...
06 June 2016 9,960 3 View
How can we find out the force of interaction between different ions in the silicon supercell from DFT outputs? For example, if we dope silicon bulk with some other element say A, with different...
06 June 2016 7,037 2 View
I have seen that the DOS of graphene after substitutional doping is not consistent with its band structure. Although, I have used ISMEAR = -5 in the vasp code and used dense k-grid, still my DOS...
05 May 2016 7,009 16 View
Anyone can provide any script for band structure unfolding of supercells (2D materials)?
03 March 2016 6,261 4 View
I have to use gfortran-5.2 or higher and tried to install fortran on ubuntu. By writing a linux command, it installs gfortran-4.9 but i need gfortran-5.2 or higher. Secondly, I have installed...
03 March 2016 6,140 2 View
What are the key differences between hybrid vs semi-local DFT, and their direct effects/influences on calculations (like electronic and optical properties calculations)?
02 February 2016 9,425 2 View
References please. Could any one tell me which hybrid functional is the most computational expensive and which one is the least expensive to calculate accurate band gap of solids?
02 February 2016 5,970 3 View
How can we calculate the bond between two atoms is either covalent or ionic in nature in the frame work of DFT? (particularly by using vasp)
01 January 2016 392 12 View
Which one is more useful to mention in the manuscript either DOS plots or Band Structure to describe the electronic properties? Which one has more weight-age? Secondly, what properties could be...
01 January 2016 5,064 2 View
What are the characteristics of shallow or defect states appear in the band gap? How can we explain the presence of these defect states in band gap? More specifically, the defect or shallow states...
01 January 2016 8,626 2 View
1- What are the key reasons of band folding from one symmetry point to another? 2-How can we determine/examine the band folding phenomena in band structure? 3- What are the key reasons of Dirac...
01 January 2016 9,741 2 View
How can we perform tight binding calculations? Any simulation package?
01 January 2016 3,782 0 View
How can we calculate curie temperature through vasp calculations? Anyone can suggest how to initiate Monte Carlo simulations for curie temperature calculations for comparison?
01 January 2016 4,928 5 View
How can we calculate the absorption spectra by vasp? Please recommend some literature for better understanding of absorption spectra and its relation with band gap/electron transition.
01 January 2016 11,543 16 View
How can we perform Non-equilibrium Green's function based calculations? please recommend some simulation package for Non-equilibrium Green's function based calculations with its procedure. Is it...
01 January 2016 7,680 22 View
Suppose "A" 2D sheet is placed on some substrate "B" (B=C+D like MoS2, etc)". How can the p-orbitals of "A" hybridize with d-orbitals of "B" however, B has unfilled p-orbitals as well?
01 January 2016 5,534 2 View
Is it possible for a some chemical reaction (keeping same initial material) behave like an endothermic or exothermic reaction by increasing the concentration of dopant (same doping material in the...
01 January 2016 7,533 5 View
Which one is the best, reliable and efficient DFT simulation package (with and without hybrid functionals) other than VASP which could calculate all possible properties of the materials? I am...
12 December 2015 1,288 11 View
