2020/06/21 by Xin Gui, Ryan A. Klein, Gui, Xin +5 · 1 citation
Chemistry · Materials Science · Physics and Astronomy · #Antiferromagnetism #Atomic orbital #Chemistry #Condensed matter physics #Crystal structure #Crystallography #Electron #FOS: Physical sciences #Ferromagnetism #Magnetic Properties of Alloys #Magnetic and transport properties of perovskites and related materials #Magnetic anisotropy #Magnetic field #Magnetic structure #Magnetism #Magnetization #Materials Science (cond-mat.mtrl-sci) #Materials science #Neutron diffraction #Paramagnetism #Physics #Rare-earth and actinide compounds #Strongly Correlated Electrons (cond-mat.str-el) #Tetragonal crystal system #cond-mat.mtrl-sci #cond-mat.str-el
paper · pdf · doi:10.48550/arxiv.2006.11903
published in arXiv (Cornell University) (Cornell University)
arxiv created 2020/06/21 · openalex publication_date 2020/06/21 · arxiv updated 2020/06/23 · openalex created_date 2025/10/10 · openalex updated_date 2026/08/06
Subtle changes in chemical bonds may result in dramatic revolutions in magnetic properties in solid state materials. MnPt5P, a new derivative of the rare-earth-free ferromagnetic MnPt5As, was discovered and is presented in this work. MnPt5P was synthesized and its crystal structure and chemical composition were characterized by X-ray diffraction as well as energy-dispersive X-ray spectroscopy. Accordingly, MnPt5P crystallizes in the layered tetragonal structure with the space group P4/mmm (No. 123), in which the face-shared Mn@Pt12 polyhedral layers are separated by P layers. In contrast to the ferromagnetism observed in MnPt5As, the magnetic properties measurements on MnPt5P show antiferromagnetic ordering occurs at ~188 K with a strong magnetic anisotropy in and out of the ab-plane. Moreover, a spin-flop transition appears when a high magnetic field is applied. An A-type antiferromagnetic structure was obtained from the analysis of powder neutron diffraction (PND) patterns collected at 150 K and 9 K. Calculated electronic structures imply that hybridization of Mn-3d and Pt-5d orbitals are critical for both the structural stability and observed magnetic properties. Semi-empirical molecular orbitals calculations on both MnPt5P and MnPt5As indicate that the lack of 4p character on the P atoms at the highest occupied molecular orbital (HOMO) in MnPt5P may cause the different magnetic behavior in MnPt5P compared to MnPt5As. The discovery of MnPt5P, along with our previously reported MnPt5As, parametrizes the end points of a tunable system to study the chemical bonding which tunes the magnetic ordering from ferromagnetism to antiferromagnetism with strong spin-orbit coupling (SOC) effect.