Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Self-consistent evaluation of effective Coulomb interaction of V atom
  and its importance to understand the comparative electronic behaviour of
  vanadium spinels   In present work, we try to understand the importance of effective Coulomb
interaction ($U_{ef}$) between localized electrons of V atom to understand the
comparative electronic behaviour of AV$_{2}$O$_{4}$ (A=Zn, Cd and Mg)
compounds. The suitable values of $d$-linearization energy ($E_{d}$) of
impurity V atom for calculating the $U_{ef}$ for these compounds are found to
be $\geq$44.89 eV above the Fermi level. Corresponding to these values of
$E_{d}$, the self-consistently calculated values of effective $U_{LSDA}$
($U_{PBEsol}$) for ZnV$_{2}$O$_{4}$, MgV$_{2}$O$_{4}$ and CdV$_{2}$O$_{4}$ are
$\sim$5.73 ($\sim$5.92), $\sim$6.06 ($\sim$6.22) and $\sim$5.59 ($\sim$5.71)
eV, respectively. The calculated values of $\frac{t}{U_{ef}}$ ($t$ is the
transfer integral between neighbouring sites) increases with decreasing V-V
distance from CdV$_{2}$O$_{4}$ to MgV$_{2}$O$_{4}$ to ZnV$_{2}$O$_{4}$ and are
found to be consistent with experimentally reported band gap. The values of
$\frac{t}{U_{ef}}$ for ZnV$_{2}$O$_{4}$, MgV$_{2}$O$_{4}$ and CdV$_{2}$O$_{4}$
are found to be $\sim$0.023, $\sim$0.020 and $\sim$0.018, respectively. Hence,
CdV$_{2}$O$_{4}$ with small (large) $\frac{t}{U_{ef}}$ (experimental band gap)
as compared to ZnV$_{2}$O$_{4}$ and MgV$_{2}$O$_{4}$ is found to be in
localized-electron regime, while ZnV$_{2}$O$_{4}$ and MgV$_{2}$O$_{4}$ are
intermediate between localized and an itinerant-electron regime. The calculated
values of lattice parameters $a_{LSDS}$ ($a_{PBEsol}$) are found to be
$\sim$1.7\%, $\sim$2.0\% and $\sim$2.4\% ($\sim$0.6\%, $\sim$0.7\% and
$\sim$0.7\%) smaller than $a_{exp}$ for CdV$_{2}$O$_{4}$, MgV$_{2}$O$_{4}$ and
ZnV$_{2}$O$_{4}$, respectively, which indicates that the PBEsol functional
predicts the lattice parameters in good agreement with the experimental data.

10
The categories of this paper are: q-bio
23
The categories of this paper are: solv-int
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The categories of this paper are: bayes-an
11
The categories of this paper are: hep-lat
18
The categories of this paper are: econ
5
The categories of this paper are: gr-qc
19
The categories of this paper are: eess
32
The categories of this paper are: atom-ph
2
The categories of this paper are: math
7
The categories of this paper are: hep-th
0
The categories of this paper are: hep-ph
12
The categories of this paper are: nucl-th
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The categories of this paper are: supr-con
27
The categories of this paper are: comp-gas
1
The categories of this paper are: cs
31
The categories of this paper are: ao-sci