Title: Using first-principles calculations to screen for fragile magnetism: Case study of ${\mathrm{LaCrGe}}_3$ and ${\mathrm{LaCrSb}}_3$

Abstract

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.

Authors:

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]

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+ Show Author Affiliations

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

Publication Date:

Wed May 02 00:00:00 EDT 2018

Research Org.:

Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Org.:

USDOE Office of Science (SC), Basic Energy Sciences (BES)

OSTI Identifier:

1435747

Alternate Identifier(s):

OSTI ID: 1435678

Report Number(s):

IS-J-9655
Journal ID: ISSN 2469-9950; PRBMDO; TRN: US1900099

Grant/Contract Number:  

AC02-07CH11358

Resource Type:

Accepted Manuscript

Journal Name:

Physical Review B

Additional Journal Information:

Journal Volume: 97; Journal Issue: 18; Journal ID: ISSN 2469-9950

Publisher:

American Physical Society (APS)

Country of Publication:

United States

Language:

English

Subject:

36 MATERIALS SCIENCE