What type of analysis we can do to except band gap measurement using UV-visible spectroscopy?

I would like to do first principle studies(using DFT) for this technique to compare experimental and theoretical value. Thank you.

09 October 2014 1,699 3 View

How to study the Dielectric and Ferroelectric properties using PwScf calculations?

I am good at DOS, Band structure and phonon studies. I would like to extend my studies to Dielectric and Ferroelectric studies. How to find the polarization in the material?

07 August 2014 9,925 5 View

Does any one have Video lecture on Rietveld Refinement using Fullproof Software?

07 August 2014 5,161 0 View

Which software is better for refinement either Fullproof or Maud?

06 July 2014 7,640 5 View

What is the good software for nonlinear curve fitting rather than Excel and Origin?

What is the good software for nonlinear curve fitting rather than Excel and Origin?

04 May 2014 9,086 10 View

How can we determine if a material is an Insulator or a Semiconductor?

My material band gap is 2.86 eV. I am confused as to how to confirm whether it is a Insulator or Semiconductor. In literature it has not been made clear.

01 February 2014 9,883 10 View

Can any one help with dielectric relaxation and conductivity studies?

I am new to this area. I would like to study these concepts from beginning onwards.

11 December 2013 3,487 9 View

What software to use for Raman and IR theoretical modes?

Is there any free software to find Raman theoretical modes? I know Gaussian 3 package but it is a licensed version.

10 November 2013 413 3 View

I would like to know the ferroelectric perovskites names and their spontaneous polarization?

I would like to know the ferroelectric perovskites names and their spontaneous polarization.Could you suggest me any book or website?

10 November 2013 1,448 7 View

Vibrational frequencies - can anyone help?

How to find the vibrational frequencies using Pwscf? I have taken Experimental Raman spectrum. I have to assign the modes (A1g, B1u,B2g and A2g etc) for each peak in spectrum. Example given below.

10 November 2013 5,935 25 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

MD MOE RMSD

How to calculate the RMSD values for a MD simulation using MOE?

07 August 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 View

fatal error

When I tried to energy minimization my system, I got fatal error as below. Fatal error: Atomtype opls_116 not found Although I've already added this line: ; include water #include "oplsaa.ff/spc.itp" to [molecultype] directive in my topology.

16 June 2021 0 0 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

Why are the velocities so high in my Boussinesq approximation Fluent simulation?

Hello, I have a mechanism where air rises due to convective flows. In this simulation, nothing is driving the air except this. I understand that the Boussinesq approximation only works for small...

02 March 2021 4,910 3 View

What is the characteristic length to determine the Reynolds number for the scattered turbulent fluid flow?

Dear all, I just saw this example in FB on the difference between laminar flow and turbulent flow. The flow from a pipe hits the sink and scattered. The flow from the pipe is characterized as...

02 March 2021 1,999 5 View

Why almost every element would be metallized in sufficiently high pressure and low temperature?

(This statement is from wikipedia, BTW). What is so special about metallic bond that is limiting high-P low-T state of a matter (as long as individual atoms exist, not white dwarf of neutron star...

02 March 2021 3,309 2 View