# CuB2O4晶體在第一原理的研究

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2019

## Abstract

Ab initio study of anti-ferromagnetic non-collinear CuB2O4 crystal ,CuB2O4 crystallizes in first-principles calculations, with six formula units were performed using periodic density function theory. The cell of dimensions a=11.357 and c=5.542 Å, k-mesh=4x4x4, nbands=400 and use GGA+U on VASP where U1=6.4eV, U2=7.0eV for Cu(A)&Cu(B).In the case, we found that CuB2O4’s density of state(DOS) has two peaks in conduction band. One is contributed by Cu(A) & O(1), the other one is contributed by Cu(B) & O(2) & O(3) & O(4). As the result of, we can sort atoms to two types. A type is Cu(A) and O(1) which donate states to peak(1), the other type is Cu(B) and O(2)&O(3)&O(4) which donate states to peak(2). And we could do analyze their difference.
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