13 Questions 34 Answers 0 Followers
Questions related from Payal Wadhwa
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...
01 January 2019 7,512 6 View
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...
09 September 2018 4,220 6 View
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....
07 July 2018 1,627 0 View
Suppose, I have an FCC system having POSCAR as follows YSb 6.2000000000000002 -0.0000000000 0.5003829369336542 0.5003829369336542 0.5003829369336542 -0.000000000...
07 July 2018 5,536 4 View
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...
05 May 2018 4,436 0 View
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...
04 April 2018 8,581 0 View
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?
12 December 2017 9,653 7 View
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...
09 September 2017 7,055 1 View
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...
02 February 2017 4,571 15 View
What are high symmetry points in a crystal and how the values of values of various high symmetry points like Gamma, K, X, L, M etc. have been calculated for a particular crystal structure?
02 February 2017 4,532 7 View
I am trying to apply GW corrections in Graphene in which there are two atoms per unit cell. Calculations would not get completed even after 5 days? So, can anyone suggest me that how much time it...
07 July 2016 2,796 3 View
I want to consider the van-der-waal interaction between two layers of Graphene. How can we include that? I have made a POSCAR file in which i considered the unit cell of both layers and the...
06 June 2016 8,176 12 View
I am trying to calculate the band structure of bilayer- graphene in which i have taken two layers of graphene unit cell in POSCAR file and in INCAR file of VASP i have added IVDW = 1. Now, how...
06 June 2016 794 7 View
