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Questions related from Dft Learner
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?
15 January 2019 2,891 3 View
Dear semiconductor physicists, According to the literature, MoS2 is known as n-type semiconductor while phosphorene (black phosphorus) is known as p-type semiconductor. However, the band...
20 February 2017 9,905 3 View
How can we get partially distributed magnetic moment with respect to s, px, py, and pz orbitals like PDOS in vasp?
06 December 2016 807 8 View
I have seen that there is significant difference between the total DOS of the system and PDOS of the system. The intensity of TDOS is found to be higher than the intensity of PDOS (after addition...
14 October 2016 1,078 4 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?
28 July 2016 2,267 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...
02 July 2016 8,275 8 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...
20 June 2016 9,400 2 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...
07 June 2016 556 3 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...
25 May 2016 2,671 15 View
I have observed that when I calculate band structure of supercell (say graphene or silicene), the Dirac cone usually shifts from one symmetry point to another symmetry point. Is it also band folding?
06 May 2016 3,222 4 View
How can we calculate Raman spectra by dmol3, vasp and siesta?
03 May 2016 8,824 2 View
How can we predict the magnetic state of the materials from density of states (DOS) that is either the material is ferromagnetic, antiferromagnetic, ferrimagnetic or paramagnetic?
01 May 2016 4,039 7 View
Is there any script/code to calculate effective mass of electron or hole and Fermi velocity rather than manual calculations?
01 May 2016 7,974 8 View
How can we calculate quantum capacitance as a functional of local electrode potential and stored charge on 2D materials by DFT calculations? Please post your answers including the procedure of...
25 March 2016 3,742 2 View
Some of the QMC methods are implemented in different codes and packages that are available for use by researchers However, I am not sure about these simulation packages with respect to their...
27 February 2016 4,061 0 View
Why does DFT underestimate the band gap of the material and how do the hybrid functionals overcome this underestimation? Furthermore, which DFT package is the best for hybrid...
18 February 2016 6,218 5 View
Please guide how can we define overall band gap in the figure attached (regardless of spin up and spin down band gaps)? Secondly, what will be the transition of electrons from valence to...
15 February 2016 9,688 4 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?
03 February 2016 1,723 3 View
How can we calculate the magnetic moment associated with the net up-spin and net down-spin from density of states (DOS)? I use vasp for spin polarized calculations. Secondly, how can we define...
01 February 2016 3,632 7 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)
24 January 2016 5,770 11 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?
16 January 2016 4,522 5 View
Hi, Which one is the best software for spin density contour plots from vasp chgcar? Could anyone recommend some literature to critically analyze or understand the physical significance of charge...
27 December 2015 8,851 6 View
