Work function of 0-D and 3-D using density functional theory?

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?

14 January 2019 2,427 3 View

MoS2 n-type and phosphorene p-type semiconductors?

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...

19 February 2017 9,638 3 View

Magnetic moment w.r.t s, px, py, pz orbitals?

How can we get partially distributed magnetic moment with respect to s, px, py, and pz orbitals like PDOS in vasp?

05 December 2016 438 8 View

How can we define or analyze the covalent bonding between two atoms on the basis of atomic radii and bond length between them?

Or in other way, what is the role of atomic radii and bond length distance between two atoms in the formation of covalent bonds?

27 July 2016 2,012 3 View

Optimization with vasp?

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...

01 July 2016 7,860 8 View

How can we find out the force of interaction between two ions in the bulk?

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...

19 June 2016 9,173 2 View

Calculation of Fermi velocity of doped graphene?

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 312 3 View

Inconsistency between DOS and Band structure?

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...

24 May 2016 2,296 15 View

Is it also called band folding if the Dirac cone in supercells shifts from K point to gamma point?

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?

05 May 2016 2,914 4 View

Prediction of Ferro-, Antiferro- and Ferrimagnetism from DOS?

30 April 2016 3,798 7 View

How Relativistic effects is one reason for lanthanide contraction?

The Lanthanide contraction which is the decrease in ionic radii of the elements in the lanthanide series from atomic number 57, lanthanum, to 71, lutetium, is due to poor shielding of the 4f...

01 March 2021 2,272 4 View

Can polymer concentrations be calculated based on the number average molecular weight?

Hello, I spin-cast two different polymers onto wafers and measure their height as a function of initial concentration. For polymer A, I have the weight-average molecular weight (Mw) as well as...

28 February 2021 7,882 2 View

Is there a deep reason for using the squared modulus of the wave function as the probability density of the existence of the particle?

I think we were all surprised at the first time we got to know quantum mechanics that the squared modulus of the wave function is the probability density of the existence of the particle? The role...

28 February 2021 6,282 9 View

How to resolve Gaussian error termination " Error termination via Lnk1e in F:\G16W\l103.exe" for TS(QST3)?

When I run the job for TS(QST3) in gaseous phase, it was completed without any error. But when I add water in CPCM model it terminated with an error: Inconsistency: ModMin= 2 Eigenvalue=...

21 February 2021 3,198 2 View

How to get the vector of a specific vibration mode in phonon dispersion?

For example, I have this phonon dispersion(Fig. 1), and now I would like get vector of atoms which describes TA1 in P. I know v_sim can show vibrational animation of specific mode, but I do not...

20 February 2021 4,332 4 View

Using the Pfaffl method: Is it possible that the ratio of the calibrator does not equal 1?

Hi all, I have a question regarding calculations using the Pfaffl method. I have 3 groups per experiment: 1 control group (calibrator) and 2 treatment groups with 6 to 7 biological repeats per...

19 February 2021 8,351 2 View

How to predict the reaction pathway for electro organic synthesis?

Can anyone recommend some any software/models available that can predict substance reactivities and the reaction yield under a specific set of reaction conditions process and proposing pathways to...

17 February 2021 2,383 3 View

How complex systems physics/statistical mechanics would be helpful for particle physics & Networking?

Recently, I've been selected for an ICTP program named Physics of Complex Systems. But, I have a keen interest in Particle Physics & Quantum networks. As statistical mechanics involved in...

11 February 2021 699 3 View

Reason for "reading bands namelist error" in band structure calculation in quantum espresso?

At first, I did the scf run then nscf run followed by another run with calculation set to "bands'. And finally, using command bands.x < example.in > example.out to post-process the data, I...

10 February 2021 7,970 2 View

Applications of General Multiple Sums?

Does anyone know of applications of multiple sums of a sequence? I know of the Multiple Zeta values (which is a multiple sum of 1/N^s). This has multiple applications in quantum physics, QED,...

08 February 2021 8,047 12 View