How to perform band structure calculations with HSE + SOC in VASP?

Can Somebody please tell me that how to perform band structure calculations with HSE + spin-orbit coupling (SOC) in VASP? In normal HSE calculations, we perform SCF claculations with WAVECAR of...

31 December 2018 6,930 6 View

How can we make POSCAR of crystalline disordered material Ge2Sb2Te5?

Dear all, I was trying to make POSCAR file of crystalline disordered material Ge2Sb2Te5. I downloaded its cif file from ICSD database, but when i converted it into POSCAR file then it is showing...

08 September 2018 4,132 6 View

Should the volume of a material change with the application of uniaxial or biaxial strain?

Suppose, I have an FCC system having POSCAR as follows YSb 6.2000000000000002 -0.0000000000 0.5003829369336542 0.5003829369336542 0.5003829369336542 -0.000000000...

06 July 2018 5,476 4 View

How can we determine the weak topological phase in 3D topological insulator?

Dear all, Can somebody please tell me that how can we determine the weak topological phase in a topological insulator in 3D? Firstly, i calculated first Z2-index v_0, which comes out to be zero....

06 July 2018 1,566 0 View

How should we choose the no. of filled bands to calculate the parity of topological semi-metals?

As we know, in semi metals valence and conduction band states overlap with each other. Then, at different high symmetry points, we have different no. of filled bands. Suppose with SOC, at L point...

04 May 2018 4,374 0 View

Should symmetry operations get changed with the inclusion of SOC?

Dear all, When we perform band structure calculations with spin-orbit coupling (SOC) then, its symmetry operations are getting reduced than the one without SOC. Suppose in calculations...

03 April 2018 8,523 0 View

Can band gap increases with the increase in width in graphene nanoribbons with defects?

It is well known that band gap decrease with increase in width of graphene nanoribbons, but can it increase with increase in width? if yes, then what can be the possible reason for this?

11 December 2017 9,594 7 View

What is the physical meaning of Charge conjugation symmetry operator C = +1 or -1 ?

Time reversal symmetry operator T^2 can be either +1 or -1, in which +1 is for spin less particles and -1 is for spin-half particles. Similarly, charge conjugation symmetry operator can also take...

08 September 2017 6,975 1 View

What are High symmetry points in a crystal?

01 February 2017 4,290 7 View

How can we correlate melting point, dielectric constant and Young's modulus of a material with its band gap?

It has been reported in many papers that band gap can be correlated with melting point, dielectric constant and Young's modulus but i am not able to find the origin of this correlation? Can...

01 February 2017 4,497 15 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

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

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 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

What is the best substrate for exfoliating few layers of hexagonal boron nitride (hBN) using traditional scotch tape method?

Unlike graphene, it is usually very difficult to exfoliate few layers (~10 nm thick) of hBN on SiO2 substrate due to lip-lip interaction at the edges. Au substrates have been proven very useful...

16 February 2021 2,635 2 View

How can I calculate teh crystallinity degree of graphene oxide?

I had treat my XRD diffraction pattern by Highscore to calculate the crystallinity degree Xc and I have the formula but I dont no the 2Theta of Ac and Aa to calculate Xc. Is it like polymers...

10 February 2021 6,305 5 View

About XRD details of pristine and doped RGO?

Hi Can anyone please help me know the XRD details of reduced graphene oxide, Nitrogen doped reduced graphene oxide, Sulphur doped reduced graphene oxide, Nitrogen and Sulphur co-doped reduced...

08 February 2021 3,033 3 View

What is the difference between Graphene Oxide and Expanded Graphite?

What are the main differences between Graphene Oxide and Expanded graphite, in terms of surface functionalities, conductivity, d-spacing and other features? Is the term expanded graphite...

06 February 2021 9,810 4 View

Can anyone suggest a numerical method to calculate perimeter of a contour in charge density contour maps?

Hi i have drawn the charge density contour maps using VESTA taking CHGCAR files from VASP. Now, What I Want is that I need to know the perimeter of each contour appearing in the cross section 2D...

04 February 2021 3,637 1 View

How to apply graphene oxide on an gold electrode?

Dear Fellows, now it is the time to push graphene applications further in terms of easy and low cost production surroundings. Thus I recently dived in the materia and I am facing tons of papers,...

02 February 2021 6,284 2 View