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Liuhua Xie

Publications and source records attributed to Liuhua Xie.

2 recordsLinked to original sources

Effect of strain on charge density wave order in α-U

The effect of strain on charge density wave (CDW) order in $α$-U is investigated within the framework of relativistic density-functional theory. The energetical stability of $α$-U with CDW distortion is enhanced by the tensile strain along $a$ and $b$ directions, which is similar to the case of negative pressure and normal. However, the tensile strain along $c$ direction suppresses the energetical stability of CDW phase. This abnormal effect could be understood from the emergence of a new one-dimensional atomic chain along $c$ direction in $α$-U. Furthermore, this effect is supported by the calculations of Fermi surface and phonon mode, in which the topological objects and the dynamical instability show opposite behavior between strain along $a$/$b$ and $c$ directions.

cond-mat.str-el

Site selective 5$f$ electronic correlations in $β$-uranium

We studied the electronic structure of $β$-uranium, which has five non-equivalent atomic sites in its unit cell, by means of the density functional theory plus Hubbard-$U$ correction. We found that the 5$f$ electronic correlations in $β$-uranium are moderate. More interesting, their strengths are site selective, depending on the averaged bond length between the present uranium atom and its neighbors. As a consequence, the 5$f$ density of states, occupation matrices, and charge distributions of $β$-uranium manifest strongly site dependence.

cond-mat.str-el