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Questions related to Condensed Matter Physics
Does anybody have an idea why the integrated DOS is nonzero when DOS is zero? The DOS and Integrated DOS are obtained from DOSCAR. Thx
31 January 2017 8,634 3 View
Please tell how to calculate reduced Fermi level using Seebeck coefficient values and then to calculate Lorentz number in thermoelectric materials. Please refer the paper that I have attached here...
30 January 2017 2,185 2 View
why density of states near dirac point in graphene is zero and also why electron and holes are considered mass-less in graphene
29 January 2017 6,032 4 View
I am using Si(111) substrate . Can somebody please explain me how can I find high symmetry direction in my sample? Thank you
26 January 2017 3,981 5 View
The curie temperature is a temperature which above it the magnetization of ferrite/martensite disappears in steel, how we can calculate this temperature via thermo-calc software?
26 January 2017 4,992 3 View
why there is phase separation in real and imaginary part of the ac susceptibility measurement in a superconducting material ?
19 January 2017 4,943 3 View
I am doing band gap calculation of above compound, but my band gap is very low (0.203eV). Can somebody tell me why is it so?
17 January 2017 771 4 View
There are unfolding mechanism for supercell based first principle calculation for both plane wave basis sets and localized basis sets. Some of the example are in the following...
17 January 2017 7,619 2 View
How to calculate lattice mismatch theoretically?
15 January 2017 8,285 22 View
I added spin polarization for calculation of transition metal (TM) slab, and set an initial magnetic moment. but I have some questions about this: 1. How can I verify the magnetic moment of each...
05 January 2017 1,636 3 View
For the usual doping process, within the resonable bonds we can say that the value of oxygen excess is not very well established, but the ambient highest Tc suggests optimal doping. Remember the...
02 January 2017 6,340 2 View
Is the process MBZ folding just engaged with the AF order?
02 January 2017 8,896 3 View
if used for loop we would actually know that loop is starting from example 0 to 100 if in case of opencl how will kernel knows to run loop for fixed time wen nothing is given in .cl part.can...
14 December 2016 6,976 3 View
I am studying the possibility of using VO2 as an ultrafast optical switch. The material phase transition from insulator to metal takes place in time frames around 200 femtosecond (or less) by...
13 December 2016 3,048 5 View
I already fitted my inverse Chi-T graph by Curie-Weiss law and I got Tc=3.72K. But when I tried to plot a calculated Chi-T graph using the Tc I got form inverse one, I found that my calculated...
12 December 2016 6,828 6 View
Dear all, I read in some references that in order to include a charged defect in VASP calculation, we need to add electrons (holes) into the defect cell until the additional charge relax into...
07 December 2016 7,478 4 View
How can we get partially distributed magnetic moment with respect to s, px, py, and pz orbitals like PDOS in vasp?
06 December 2016 684 8 View
The PDOS of related atoms were presented in Figure 2. where an obvious impurity state lacates at Fermi level. How can I give a reasonable explanation from the perspective of elecrons occupying...
06 December 2016 290 3 View
Is there any way to find out parity from the band structure of First principle calculation ? Any kind of help will be appreciate. Thanks
05 December 2016 7,104 4 View
Dear all,First of all, I'm a beginner for Quantum Espresso.According to...
05 December 2016 4,857 6 View
After creating the defects we use to get the defect state between the host band gap of the materials and depending on the there position they may be deep states or shallow states. These state are...
22 November 2016 7,213 3 View
Let say, we have Brouwer‘s diagram for nonstoichiometric oxide e.g. CeO2. 1. Why does concentration of electron decrease with increasing oxygen pressure if concentration of oxygen vacancies is...
08 November 2016 788 3 View
I am trying to use the DFT software such as Quantum espresso or VASP to study the grain boundary effect on the thermal and electrical transport properties of alloy. However, I am not sure what...
01 November 2016 217 3 View
is it possible to have strong spin orbit coupled electronic motion in 3D??
26 October 2016 3,877 4 View