arXiv subjects

Xing-Qiu Chen

Publications and source records attributed to Xing-Qiu Chen.

74 records · Page 5Linked to original sources

arXiv2004

Electronic features around Fermi level correlating to occurrence of magnetism or superconductivity in Laves-phase intermetallic compounds

Based on density functional calculations, the relationship between magnetism or superconductivity and electronic states around Fermi level were derived, and the location of the Fermi level in nonmagnetic "form" of Laves-phase compounds is very sensitive to determine the presence of nonmagnetism, or ferromagnetism, or antiferromagnetism, or superconductivity. The Fermi level at the nonbonding and antibonding regions corresponds for the nonmagnetism and magnetism, respectively, whereas at bonding region with responsibility for superconductivity. This rules will be very useful and convenient to search the new magnetic and superconductive materials.

cond-mat.mtrl-sci↗

arXiv2004

A new polymorphic material? Structural degeneracy of ZrMn_2

Based on density functional calculations, we propose that ZrMn_2 is a polymorphic material. We predict that at low temperatures the cubic C15, and the hexagonal C14 and C36 structures of the Laves phase compound ZrMn_2 are nearly equally stable within 0.3 kJmol^{-1} or 30 K. This degeneracy occurs when the Mn atoms magnetize spontaneously in a ferromagnetic arrangement forming the states of lowest energy. From the temperature dependent free energies at T approx 160K we predict a transition from the most stable C15 to the C14 structure, which is the experimentally observed structure at elevated temperatures.

cond-mat.mtrl-sci↗