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Title: Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe 3 and LaCrSb 3

In this study, we present a coupled experimental/theoretical investigation of pressure effect on the ferromagnetism of LaCrGe 3 and LaCrSb 3 compounds. The magnetic, electronic, elastic, and mechanical properties of LaCrGe 3 and LaCrSb 3 at ambient condition are studied by first-principles density-functional theory calculations. The pressure dependences of the magnetic properties of LaCrGe 3 and LaCrSb 3 are also investigated. The ferromagnetism in LaCrGe 3 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 LaCrGe 3 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 LaCrSb 3 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:
 [1] ;  [2] ;  [1] ;  [1] ;  [1] ;  [1] ;  [1]
  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:
Report Number(s):
IS-J-9655
Journal ID: ISSN 2469-9950; PRBMDO
Grant/Contract Number:
AC02-07CH11358
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)
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE
OSTI Identifier:
1435747
Alternate Identifier(s):
OSTI ID: 1435678

Nguyen, Manh Cuong, Taufour, Valentin, Bud'ko, Sergey L., Canfield, Paul C., Antropov, Vladimir P., Wang, Cai -Zhuang, and Ho, Kai -Ming. Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3. United States: N. p., Web. doi:10.1103/PhysRevB.97.184401.
Nguyen, Manh Cuong, Taufour, Valentin, Bud'ko, Sergey L., Canfield, Paul C., Antropov, Vladimir P., Wang, Cai -Zhuang, & Ho, Kai -Ming. Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3. United States. doi:10.1103/PhysRevB.97.184401.
Nguyen, Manh Cuong, Taufour, Valentin, Bud'ko, Sergey L., Canfield, Paul C., Antropov, Vladimir P., Wang, Cai -Zhuang, and Ho, Kai -Ming. 2018. "Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3". United States. doi:10.1103/PhysRevB.97.184401.
@article{osti_1435747,
title = {Using first-principles calculations to screen for fragile magnetism: Case study of LaCrGe3 and LaCrSb3},
author = {Nguyen, Manh Cuong and Taufour, Valentin and Bud'ko, Sergey L. and Canfield, Paul C. and Antropov, Vladimir P. and Wang, Cai -Zhuang and Ho, Kai -Ming},
abstractNote = {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.},
doi = {10.1103/PhysRevB.97.184401},
journal = {Physical Review B},
number = 18,
volume = 97,
place = {United States},
year = {2018},
month = {5}
}

Works referenced in this record:

Projector augmented-wave method
journal, December 1994

Special points for Brillouin-zone integrations
journal, June 1976
  • Monkhorst, Hendrik J.; Pack, James D.
  • Physical Review B, Vol. 13, Issue 12, p. 5188-5192
  • DOI: 10.1103/PhysRevB.13.5188

Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
journal, October 1996

From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999

Self-Consistent Equations Including Exchange and Correlation Effects
journal, November 1965