Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3

Nguyen, Manh Cuong; Taufour, Valentin; Bud'ko, Sergey L.; Canfield, Paul C.; Antropov, Vladimir P.; Wang, Cai -Zhuang; Ho, Kai -Ming

doi:10.1103/PhysRevB.97.184401

Using first-principles calculations to screen for fragile magnetism: Case study of ${LaCrGe}_{3}$ and ${LaCrSb}_{3}$

Journal Article · Wed May 02 00:00:00 EDT 2018 · Physical Review B

DOI:https://doi.org/10.1103/PhysRevB.97.184401· OSTI ID:1435747

Nguyen, Manh Cuong ^[1]; Taufour, Valentin ^[2]; Bud'ko, Sergey L. ^[1]; Canfield, Paul C. ^[1]; Antropov, Vladimir P. ^[1]; Wang, Cai -Zhuang ^[1]; Ho, Kai -Ming ^[1]

Ames Lab. and Iowa State Univ., Ames, IA (United States)
Ames Lab. and Iowa State Univ., Ames, IA (United States); Univ. of California Davis, Davis, CA (United States)

In this study, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe₃ and LaCrSb₃ compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe₃ and LaCrSb₃ at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe₃ and LaCrSb₃ are also investigated. The ferromagnetism in LaCrGe₃ is rather fragile, with a ferro- to paramagnetic transition at a relatively small pressure (around 7 GPa from our calculations, and 2 GPa in experiments). The key parameter controlling the magnetic properties of LaCrGe₃ is found to be the proximity of the peak of Cr density of states to the Fermi level, a proximity that is strongly correlated with the distance between Cr atoms along the c axis, suggesting that there would be a simple way to suppress magnetism in systems with one-dimensional arrangement of magnetic atoms. By contrast, the ferromagnetism in LaCrSb₃ is not fragile. In conclusion, our theoretical results are consistent with our experimental results and demonstrate the feasibility of using first-principles calculations to aid experimental explorations in screening for materials with fragile magnetism.

View Accepted Manuscript (DOE)

Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1435747

Report Number(s):: IS-J--9655

Journal Information:: Physical Review B, Journal Name: Physical Review B Journal Issue: 18 Vol. 97; ISSN 2469-9950; ISSN PRBMDO

Publisher:: American Physical Society (APS)Copyright Statement

Country of Publication:: United States

Language:: English

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