Pressure-modulated magnetism and negative thermal expansion in the HoFe intermetallic compound

Cao, Y.*; Zhou, H.*; Khmelevskyi, S.*; Lin, K.*; Avdeev, M.*; Wang, C.-W.*; Wang, B.*; Hu, F.*; Kato, Kenichi*; Hattori, Takanori   ; Abe, Jun*; Ohara, Koji*; Kawaguchi, Saori*; Li, Q.*; Fukuda, Masayuki*; Nishikubo, Takumi*; Lee, K.*; Koike, Takehiro*; Liu, Q.*; Miao, J.*; Deng, J.*; Shen, B.*; Azuma, Masaki*; Xing, X.*

Hydrostatic and chemical pressure are efficient stimuli to alter the crystal structure and are commonly used for tuning electronic and magnetic properties in materials science. However, chemical pressure is difficult to quantify and a clear correspondence between these two types of pressure is still lacking. Here, we study intermetallic candidates for a permanent magnet with a negative thermal expansion (NTE). Based on in situ synchrotron X-ray diffraction, negative chemical pressure is revealed in HoFe on Al doping and quantitatively evaluated by using temperature and pressure dependence of unit cell volume. A combination of magnetization and neutron diffraction measurements also allowed one to compare the effect of chemical pressure on magnetic ordering with that of hydrostatic pressure. Intriguingly, pressure can be used to control suppression and enhancement of NTE. Electronic structure calculations indicate that pressure affected the top of the majority band with respect to the Fermi level, which has implications for the magnetic stability, which in turn plays a critical role in modulating magnetism and NTE. This work presents a good example of understanding the effect of pressure and utilizing it to control properties of functional materials.