Dear Q.E Users
Greeting,
I'm also a new user of Q.E. I am studying the structural
properties of two isomeric compounds (TiCr, ZrCr). Accordingly, I make a
geometrical optimization for the these compounds i.e. determine the total
energy as a function of the lattice constant and then the data fitted to the
universal Murnaghan equation of state.?
I have a question about the obtained total
energy of these compounds? When, I have calculated the total energy of both
compounds
to plot the total energy vs. volume/lattice constant, the obtained total energy
for TiCr is more negative compared to ZrCr?
Why the computed total energies are more
negative for TiCr??
The obtained equilibrium lattice constants are
6.891 and 7.198 ? respectively for TiCr and ZrCr. The more negative energy can
be related to lattice constant??
Can you help me?
?
Ti-Cr:
a(a.u.)?????????? E(Ry)
12.3965??? -929.59332904
12.491???? -929.61596146
12.5855??? -929.63374735
12.68????? -929.64697023
12.7745??? -929.65590118
12.869???? -929.66085069
12.9635??? -929.66198078
13.0580??? -929.65969906
13.1525??? -929.65417327
13.247???? -929.64537400
13.3415??? -929.63407783
13.436???? -929.62016514
13.5305??? -929.60373836
13.625???? -929.58513132
13.719???? -929.56461987
--------------------------------------
Zr-Cr
12.6800???? -894.4877?? ??
12.7745???? -894.52096? ??
12.869????? -894.54919? ??
12.9635???? -894.57259? ??
13.058????? -894.59135? ??
13.1525???? -894.60606? ??
13.247????? -894.61653? ??
13.3415???? -894.62354? ??
13.436????? -894.62689? ??
13.5305???? -894.62684? ??
13.625????? -894.62369? ??
13.719????? -894.61753? ??
13.814????? -894.60833? ??
13.9085???? -894.59663? ??
14.003????? -894.58263? ??
14.0975???? -894.56609? ??
14.192????? -894.54736? ??
14.2865???? -894.52646?
?
Sincerely,
Romeda Azeen
Bhavnagar University Bhavnagar
364002 Gujarat, India
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