Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: First-principles study of the relaxor ferroelectricity of Ba(Zr,Ti)O$_3$   Ba(Zr,Ti)O$_3$ is a lead-free relaxor ferroelectric. Using the
first-principles method, the ferroelectric dipole moments for pure BaTiO$_3$
and Ba(Zr,Ti)O$_3$ supercells have been studied. All possible ion
configurations of BaZr$_{0.5}$Ti$_{0.5}$O$_3$ and BaZr$_{0.25}$Ti$_{0.75}$O$_3$
are constructed in a $2\times2\times2$ supercell. For the half-substituted
case, divergence of ferroelectric properties has been found among these
structures, which seriously depends on the arrangement of Ti and Zr ions. Thus
our results provide a reasonable explanation to the relaxor behavior of
Ba(Zr,Ti)O$_3$. In addition, a model based on the thermal statistics gives the
averaged polarization for Ba(Zr,Ti)O$_3$, which depends on the temperature of
synthesis. Our result is helpful to understand and tune the relaxor
ferroelectricity of lead-free Ba(Zr,Ti)O$_3$.

3
The categories of this paper are: physics
8
The categories of this paper are: hep-ex
30
The categories of this paper are: q-alg
36
The categories of this paper are: cmp-lg
37
The categories of this paper are: supr-con
20
The categories of this paper are: acc-phys
13
The categories of this paper are: quant-ph
0
The categories of this paper are: hep-ph
18
The categories of this paper are: econ
6
The categories of this paper are: astro-ph
5
The categories of this paper are: gr-qc
25
The categories of this paper are: patt-sol
32
The categories of this paper are: atom-ph
27
The categories of this paper are: comp-gas
12
The categories of this paper are: nucl-th
19
The categories of this paper are: eess