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

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

Band gap in Ferromagnetic Semiconductors?

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...

14 February 2016 9,403 4 View

flexibility of polymers chain

effect of double bond on the flexibility of polymers

07 April 2021 0 0 View

Formulation of polymer color flakes

I am writing to request some information for making polymer color flakes. I would appreciate the help.

17 March 2021 0 0 View

What is the production process of CaFe ferroalloys?

I looking for ferro calcium production process

03 March 2021 1,755 4 View

12% ledeburitic cold work tool steel, etched for revealing retained austenite, any help for clarifying?

Hello everyone. Given microstructure image belongs to a 12% ledeburitic cold work tool steel (annealed and tempered). The sample was etched with picral (100 mL ethanol and 4 g picric acid). I...

02 March 2021 4,119 3 View

How Can I bring as much common elements in steel as possible to calculate stable phase(s) in OpenCalphad?

As I was tweaking step-by-step OpenCalphad6 Macros step1.ocm involving phase and thermal property calculation of a High-speed steel, I could not incorporate more than 6 elements in the steel...

01 March 2021 8,840 1 View

How can you bring two structures together to create an adhesive bond in LAMMPS?

I have created an Ice 1h crystalline structure and an Aluminium substrate structure and equilibrated both at 250K. Now I need to bring them together in a way that an adhesive bond is created....

01 March 2021 3,325 2 View

What are the new 2D nanomaterials were used for Silver nanoparticles stabilization?

In the stabilization of AgNPs are vital in current research interest. However, some of the 2D nano-materials like graphene oxide, MoS2, etc... previously used to stabilize it. But still they shown...

01 March 2021 2,207 3 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

What is the density for pva electrospining?

I'm Juan Carlos, a high school student who is working with electropinning, I made an electropinning machine with a 21g needle and a 30kv high voltage source and the distance between my needle is...

28 February 2021 298 3 View

Is anyone familiar with the cyclic compressive fatigue testing (BS EN 12697 - 25) ?

I would like to get more information on the cyclic compressive fatigue testing (BS EN 12697 - 25) which is typically done for bituminous material in pavement design. Any one can advise on the...

28 February 2021 2,004 3 View