If formation energy is positive and it is increasing on increasing doping percentage in host matrix. How does confirm doping and phase segregation from formation energy. At what value of formation energy it will go to phase segregate ?
Dear All, When I am plotting real and imaginary part of dielectric constant from p4vasl using vasprun.xml, it is showing opposite trend whatever values in OUTCAR file for real and imaginary...
01 February 2019 1,114 3 View
Dear VASP users I am doing MD simulation of 100 surface with 15 Angs. vacuum. My problem is that my run stops automatically after 2 iteration (I gave NSW=5000). I have changed KPOINTS, NPAR...
05 June 2018 9,083 5 View
When we do spin polarized calculation then we get magnetic moment after each iteration if system is magnetic. In that case how does confirm type of magnetism ferro or antiferro in the system. Is...
11 December 2017 5,179 6 View
What is the reason behind occurrence of polymorphs of same crystal. Few crystal have more polymorphs and few have less and corresponding different oxidation state of different polymorph why is it...
11 December 2017 2,247 3 View
I took two type of POSCAR of O2 molecule which is attached here. 1st Case O atom in a box 1.0 ! universal scaling parameters 8.0 0.0 0.0 ! lattice vector a(1)...
09 October 2017 3,715 0 View
Can we correlate change in oxidation state of an atom by change in corresponding bader charge ? For example lower valent dopant in host matrix changes the oxidation state of host atom. Can we...
08 September 2017 2,686 3 View
For example in SiO4 lattice Si having 4 valence electron and making bond with 4 oxygen if we are replacing 1 Si atom by Al (having 3 valence electrons) then what will be the charge on...
02 March 2017 5,350 1 View
I want to simulate XPS spectra from DFT using VASP code. Any basic tutorial and literature regarding the same. Any other compatible DFT software for simulating XPS spectra. Thank You All Shilendra
02 March 2017 4,872 0 View
Dear All, I took zeolite zsm5 (MFI framwork) structure CIF file from zeolite database http://europe.iza-structure.org/IZA-SC/ft.php It's cif file when I am opening in VESTA it is showing O 26...
01 February 2017 5,586 2 View
What are the additional features and benefits of QM/MM simulation over QM and MM simulation ? What properties of materials need QM/MM simulation ? What are the available codes for QM/MM simulation.
10 November 2016 2,574 1 View
I need to model an anisotropic material in which the Poisson's ratio ν_12 ≠ ν_21 and so on. Therefore, the elastic compliance matrix wouldn't be a symmetric one. In ANSYS APDL, for TB,ANEL...
09 August 2024 5,048 2 View
One can try to generalize the Vandermonde determinant in the following direction: Let $A$ be any symmetric $n$-order square matrix. Consider its powers' diagonal elements $(A^k)_{ii}$ and...
08 August 2024 6,690 1 View
Have you ever seen a LC-MS/MS method uses both internal standards and external standards (in matrix matching purpose) but the concentrations of internal standards are outside the calibration curve...
05 August 2024 3,083 6 View
- The Existence/Uniqueness of Solutions to Higher Order Linear Differential Equations - Higher Order Homogenous Differential Equations - Wronskian Determinants of $n$ Functions - Wronskian...
03 August 2024 2,366 0 View
I need to lyse and homogenise mouse tissues. So far I have experimented with liver and lung tissue, using matrix D. The liver was completely lysed with 6 repetitions of the standard program, but...
31 July 2024 9,186 0 View
We assume this to be true. Science leaves the era of mathematics and enters the era of matrix mechanics and the turning point is the discovery of numerical statistical theory called Cairo...
31 July 2024 3,900 2 View
I am new to Micromechanics and having similar problem with understanding the implementation of the formula's. I would appreciate if anyone can guide me on how to go about getting a scalar value...
30 July 2024 969 0 View
Sure, here is the translation: I have a 3D orthogonal woven composite structure where warp, weft, and binder yarns are oriented in three directions. After modeling these yarns and the matrix in...
28 July 2024 8,169 0 View
We assume that we can find a statistical matrix mechanics equivalent to Schrödinger's PDE in two consecutive steps: i-Transform the Schrödinger PDE describing the wave function Ψ into its square...
27 July 2024 3,959 4 View
Basically I'm helping with the matrix using a cosmolitan group, could one of the characters used for be biogeographical regions (Neartic, Neotropical, etc)? Most of the data in this matrix refers...
25 July 2024 9,753 2 View