the effect of thermal expansion on DOS
Posted: Thu Jan 16, 2014 1:03 pm
Hello!
I have done two MD calculations, one with considering the thermal expansion (in lattice constant) and one using a zero-temperature lattice constant. I then calculated the DOS for these two calculations. What I see is that they look exactly the same but one is shifted in comparison with the other one. I just don't know if it's correct or I have done some thing wrong. Any one with the same experience and some detailed explanation?!
Thanks
I have done two MD calculations, one with considering the thermal expansion (in lattice constant) and one using a zero-temperature lattice constant. I then calculated the DOS for these two calculations. What I see is that they look exactly the same but one is shifted in comparison with the other one. I just don't know if it's correct or I have done some thing wrong. Any one with the same experience and some detailed explanation?!
Thanks