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Questions related from Guilherme Maia Santos
Hi, I'm study about band structure... and I read this: "We have noted that diffraction occurs when one end of a wave vector touches a Bragg plane. In the context of nearly free electrons,...
21 August 2015 313 3 View
Hi everyone, My research is about the AlFeO3 compound... And I'm doing simulation using DFT by SIESTA software. My question is about the Al+3 ... I already understand why in the Electron Maps...
04 June 2015 4,250 3 View
Hi everyone, I would like to understand this EggBox Effect... I'm using the Siesta software for do the Simulation for DFT. And one of the examples , is teach how to avoid the "EggBox Effect"......
10 March 2015 7,430 4 View
Hi I want to know if it's possible to calculate MEM (maximum entropy map) using the Fullprof software... Looking to the manual, it's says [1]: "The program Fourier can generate a binary file...
06 November 2014 4,159 11 View
My doubt is about sites occupation. In my compound there are 4 different sites, they are: Fe1 and Fe2 (occupied more by Iron) and Al1 and Al2 (occupied more by Alluminio). To do the simulation...
20 October 2014 3,176 7 View
When finishing the refinement, in the file.out two values appear for the "N-sigma of the GoF". Is the last one is the real one? And one more doubt, is lower better? Thanks!
20 May 2014 4,946 2 View
I am a beginner in the Siesta software, and I'm having doubts about the atoms that I put on the input file. The material that I'm studying it's AlFeO3. This compound has an orthorhombic symmetry...
22 October 2013 8,167 3 View
