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

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

Why Austenite grains in steel show much more twinning than ferrite grains?

It is oftentimes said to be a distinctive metallographic trait that differentiates a fully austenitic and a fully felly ferritic steel without etching that might distinguish between two. Why...

02 March 2021 728 2 View

What are anisotropic electrical and optical properties of a semiconductor due to?

In some materials, properties such as band gap, thermal conductivity differ along different crystallographic axes. What are the basics?

01 March 2021 1,923 3 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

What is the most suitable server for predicting protein structures in bacteria?

I have used the i-Tasser several times, however it has been unavailable for several days. I tried the swiss-model, but the output was not very pleasant due to the model used. Is there any other...

28 February 2021 4,521 3 View

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25 February 2021 5,713 1 View

How to search for crystal structure for material with atomic position labelled?

I am using the crystallographic open database and materials project to search for cif file but the exact structure is not mentioned or how can I deduce that the given structure and atomic position...

23 February 2021 6,723 2 View

Thermal reduction of graphene oxide.?

I am trying to reduce graphene oxide by thermally but I have no proper information regarding this. Can any one help me regarding the details about temperature and time for the reduction of...

23 February 2021 4,155 4 View

How to build fluid structure interaction simulation for elastic ring squeeze film damper in COMSOL?

How to build fluid structure interaction simulation for elastic ring squeeze film damper in COMSOL?

22 February 2021 5,408 1 View

Is there an ideal incubation time of RGO-modified SPCE before subsequent use, i.e., electrochemical characterization or further modification?

I notice that upon washing and air-drying of my RGO/SPCE surface and characterizing again via DPV, the current response towards ferricyanide probe significantly decreases. My worry is that the...

22 February 2021 5,324 3 View

How to generate AA6061 alloy or any aluminium alloy crystal in material studio?

I need to carry out molecular dynamics simulation on Aluminium alloy. For this i need the crystal structure that which could be further replicated to form a structure.

22 February 2021 1,410 1 View