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Effects of pressure on the electronic and magnetic properties of bulk NiI2

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [3];  [3];  [4];  [3];  [3];  [3];  [5];  [6];  [7];  [1]
  1. Arizona State Univ., Tempe, AZ (United States)
  2. Univ. of Liege, (Belgium)
  3. Massachusetts Inst. of Technology (MIT), Cambridge, MA (United States)
  4. Argonne National Laboratory (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
  5. National Research Council (CNR), Genova (Italy). Inst. for Superconductors, Innovative Materials and Devices (CNR-SPIN)
  6. Univ. of Liege, (Belgium); Fonds de la Recherche Scientifique (FNRS), Bruxelles (Belgium)
  7. Univ. of Liege, (Belgium); European Theoretical Spectroscopy Facility (Belgium)
+ Show Author Affiliations

Transition metal dihalides have recently garnered interest in the context of two-dimensional van der Waals magnets as their underlying geometrically frustrated triangular lattice leads to interesting competing exchange interactions. In particular, NiI2 is a magnetic semiconductor that has been long known for its exotic helimagnetism in the bulk. Recent experiments have shown that the helimagnetic state survives down to the monolayer limit with a layer-dependent magnetic transition temperature that suggests a relevant role of the interlayer coupling. Here, we explore the effects of hydrostatic pressure as a means to enhance this interlayer exchange and ultimately tune the electronic and magnetic response of NiI2. We study first the evolution of the structural parameters as a function of external pressure using first-principles calculations combined with x-ray diffraction measurements. We then examine the evolution of the electronic structure and magnetic exchange interactions via first-principles calculations and Monte Carlo simulations. Further, we find that the leading interlayer coupling is an antiferromagnetic second-nearest-neighbor interaction that increases monotonically with pressure. The ratio between isotropic third- and first-nearest-neighbor intralayer exchanges, which controls the magnetic frustration and determines the magnetic propagation vector q of the helimagnetic ground state, is also enhanced by pressure. As a consequence, our Monte Carlo simulations show a monotonic increase in the magnetic transition temperature, indicating that pressure is an effective means to tune the magnetic response of NiI2.

Research Organization:
Argonne National Laboratory (ANL), Argonne, IL (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
AC02-06CH11357; SC0019126
OSTI ID:
2482015
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 1 Vol. 109; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
Density functional theory
Exchange interaction
First-principles calculations
Frustrated magnetism
Helimagnets
High-pressure studies
Triangular lattice
Van der Waals systems
X-ray diffraction