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Title: Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe 1–xSb x compounds

Here, experimental investigations of crystal structure, magnetism and heat capacity of compounds in the pseudoternary GdScGe-GdScSb system combined with density functional theory projections have been employed to clarify the interplay between the crystal structure and magnetism in this series of RTX materials (R = rare-earth, $ T$ = transition metal and X = p-block element). We demonstrate that the CeScSi-type structure adopted by GdScGe and CeFeSi-type structure adopted by GdScSb coexist over a limited range of compositions $$0.65 \leqslant x \leqslant 0.9$$ . Antimony for Ge substitutions in GdScGe result in an anisotropic expansion of the unit cell of the parent that is most pronounced along the c axis. We believe that such expansion acts as the driving force for the instability of the double layer CeScSi-type structure of the parent germanide. Extensive, yet limited Sb substitutions $$0 \leqslant x < 0.65$$ lead to a strong reduction of the Curie temperature compared to the GdScGe parent, but without affecting the saturation magnetization. With a further increase in Sb content, the first compositions showing the presence of the CeFeSi-type structure of the antimonide, $$x \approx 0.7$$ , coincide with the appearance of an antiferromagnetic phase. The application of a finite magnetic field reveals a jump in magnetization toward a fully saturated ferromagnetic state. This antiferro–ferromagnetic transformation is not associated with a sizeable latent heat, as confirmed by heat capacity measurements. The electronic structure calculations for $x = 0.75$ indicate that the key factor in the conversion from the ferromagnetic CeScSi-type to the antiferromagnetic CeFeSi-type structure is the disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.
Authors:
ORCiD logo [1] ;  [1] ;  [1] ;  [1] ;  [1] ; ORCiD logo [1]
  1. Ames Lab. and Iowa State Univ., Ames, IA (United States)
Publication Date:
Report Number(s):
IS-J-9503
Journal ID: ISSN 0953-8984; TRN: US1800193
Grant/Contract Number:
AC02-07CH11358
Type:
Accepted Manuscript
Journal Name:
Journal of Physics. Condensed Matter
Additional Journal Information:
Journal Volume: 29; Journal Issue: 48; Journal ID: ISSN 0953-8984
Publisher:
IOP Publishing
Research Org:
Ames Laboratory (AMES), Ames, IA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
36 MATERIALS SCIENCE; 75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY
OSTI Identifier:
1411177

Guillou, F., Pathak, A. K., Hackett, T. A., Paudyal, D., Mudryk, Y., and Pecharsky, V. K.. Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1–xSbx compounds. United States: N. p., Web. doi:10.1088/1361-648X/aa93aa.
Guillou, F., Pathak, A. K., Hackett, T. A., Paudyal, D., Mudryk, Y., & Pecharsky, V. K.. Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1–xSbx compounds. United States. doi:10.1088/1361-648X/aa93aa.
Guillou, F., Pathak, A. K., Hackett, T. A., Paudyal, D., Mudryk, Y., and Pecharsky, V. K.. 2017. "Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1–xSbx compounds". United States. doi:10.1088/1361-648X/aa93aa.
@article{osti_1411177,
title = {Crystal, magnetic, calorimetric and electronic structure investigation of GdScGe1–xSbx compounds},
author = {Guillou, F. and Pathak, A. K. and Hackett, T. A. and Paudyal, D. and Mudryk, Y. and Pecharsky, V. K.},
abstractNote = {Here, experimental investigations of crystal structure, magnetism and heat capacity of compounds in the pseudoternary GdScGe-GdScSb system combined with density functional theory projections have been employed to clarify the interplay between the crystal structure and magnetism in this series of RTX materials (R = rare-earth, $ T$ = transition metal and X = p-block element). We demonstrate that the CeScSi-type structure adopted by GdScGe and CeFeSi-type structure adopted by GdScSb coexist over a limited range of compositions $0.65 \leqslant x \leqslant 0.9$ . Antimony for Ge substitutions in GdScGe result in an anisotropic expansion of the unit cell of the parent that is most pronounced along the c axis. We believe that such expansion acts as the driving force for the instability of the double layer CeScSi-type structure of the parent germanide. Extensive, yet limited Sb substitutions $0 \leqslant x < 0.65$ lead to a strong reduction of the Curie temperature compared to the GdScGe parent, but without affecting the saturation magnetization. With a further increase in Sb content, the first compositions showing the presence of the CeFeSi-type structure of the antimonide, $x \approx 0.7$ , coincide with the appearance of an antiferromagnetic phase. The application of a finite magnetic field reveals a jump in magnetization toward a fully saturated ferromagnetic state. This antiferro–ferromagnetic transformation is not associated with a sizeable latent heat, as confirmed by heat capacity measurements. The electronic structure calculations for $x = 0.75$ indicate that the key factor in the conversion from the ferromagnetic CeScSi-type to the antiferromagnetic CeFeSi-type structure is the disappearance of the induced magnetic moments on Sc. For the parent antimonide, heat capacity measurements indicate an additional transition below the main antiferromagnetic transition.},
doi = {10.1088/1361-648X/aa93aa},
journal = {Journal of Physics. Condensed Matter},
number = 48,
volume = 29,
place = {United States},
year = {2017},
month = {11}
}