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

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 is the approximate time for GW calculations in VASP?

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...

06 July 2016 2,731 3 View

Physics: Why do we describe light by referring to its wavelength, but microwaves and radar pulses by referring to their frequency?

In physics, the description of the properties of light generally refers to its wavelength (nm), while in the range of microwaves and radio waves we refer to the frequency of a signal (e.g. kHz or...

03 March 2021 1,682 3 View

Is there any effect of different colours of light (white, red, yellow, blue etc.) on the rate of photosynthesis? If yes, why?

Light is inevitable for the process of photosynthesis reaction. Naturally sunlight plays the vital role for this process. Light may be of different colours like white, red, yellow, blue etc....

02 March 2021 7,890 2 View

In an eye with Tyndall, does each dot correspond to an individual cell?

When you observe the presence of Tyndall in an inflamed eye: Does each of the small floating dots correspond to an individual cell or to an aggregate of cells? Does a conventional slit lamp have...

27 February 2021 6,326 2 View

How do you mesh a thin solid in Fluent?

Hello, I have used the shell function on SpaceClaim to create thin solids for the model I am studying. These are contained within an enclosure for my study. I chose this approach as it avoids the...

24 February 2021 8,856 3 View

How can I obtain time series data by country on night-time light (brightness) ?

Hi everyone, Please, how can I obtain time series data by country on night-time light (brightness) ? I've tried, but so far all I can find are maps. I am looking for numerical data, especially in...

24 February 2021 8,625 4 View

What are difference between laser diodes, simple light emitting diodes and power light emitting diodes when operated in the visible spectrum ?

I want to illuminate a scene (small space) using LED to capture photographs or videos of some tiny objects inside the space. But am not sure if I should use a Laser LED, or simple LED or power...

22 February 2021 4,240 4 View

How to interpret this FTIR spectrum of pyrolyzed hydrochar?

20 February 2021 2,840 3 View

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The regenerated cellulose film was prepared by zinc chloride/H2O system. The zinc chloride had been washed away in the regeneration process, and the wet film which was not dried had uniform...

18 February 2021 9,538 1 View

How do I plot Pressure against crank angle degree in Fluent?

18 February 2021 8,390 3 View

How to get rough estimation of the concentrations of Oxygen and moisture inside the glove box?

Dear colleagues, I was just wondering if you can suggest a good method to get a rough estimation to the concentration of O2 and H2O inside the glove box as unfortunately, our glove box doesn't...

17 February 2021 1,012 3 View