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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on NiP by Materials Project

NiP crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are three inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five P2- atoms to form distorted NiP5 square pyramids that share corners with four equivalent NiP6 octahedra, corners with two equivalent NiP5 square pyramids, edges with two equivalent NiP6 octahedra, and edges with three equivalent NiP5 square pyramids. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–P bond distances ranging from 2.24–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted NiP6 octahedra that share corners with eight equivalent NiP5 square pyramids, edges with four equivalent NiP5 square pyramids, and faces with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.38 Å. In the third Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.29 Å. There are three inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the third P2- site, P2- is bonded in a 7-coordinate geometry to five Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ta5(NiP)4 by Materials Project

Ta5(NiP)4 crystallizes in the tetragonal I4/m space group. The structure is three-dimensional. there are two inequivalent Ta sites. In the first Ta site, Ta is bonded in a 5-coordinate geometry to five equivalent P atoms. There are a spread of Ta–P bond distances ranging from 2.57–2.71 Å. In the second Ta site, Ta is bonded in a square co-planar geometry to four equivalent P atoms. All Ta–P bond lengths are 2.62 Å. Ni is bonded in a 3-coordinate geometry to three equivalent P atoms. There are two shorter (2.21 Å) and one longer (2.25 Å) Ni–P bond lengths. P is bonded in a 9-coordinate geometry to six Ta and three equivalent Ni atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP by Materials Project

NiP crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are four inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to five P2- atoms to form distorted NiP5 square pyramids that share corners with four equivalent NiP6 octahedra, corners with two equivalent NiP5 square pyramids, edges with two equivalent NiP6 octahedra, and edges with three equivalent NiP5 square pyramids. The corner-sharing octahedra tilt angles range from 43–61°. There are a spread of Ni–P bond distances ranging from 2.25–2.37 Å. In the second Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to six P2- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.85 Å. In the third Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the fourth Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted NiP6 octahedra that share corners with eight equivalent NiP5 square pyramids, edges with four equivalent NiP5 square pyramids, and faces with two equivalent NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.27–2.37 Å. There are four inequivalent P2- sites. In the first P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms. In the third P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the fourth P2- site, P2- is bonded in a 5-coordinate geometry to six Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Hf2(NiP)3 by Materials Project

Hf2(NiP)3 crystallizes in the orthorhombic Pnma space group. The structure is three-dimensional. there are two inequivalent Hf sites. In the first Hf site, Hf is bonded in a 6-coordinate geometry to five Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.74–3.02 Å. There are a spread of Hf–P bond distances ranging from 2.59–2.72 Å. In the second Hf site, Hf is bonded in a 6-coordinate geometry to nine Ni and six P atoms. There are a spread of Hf–Ni bond distances ranging from 2.90–3.24 Å. There are a spread of Hf–P bond distances ranging from 2.71–2.84 Å. There are three inequivalent Ni sites. In the first Ni site, Ni is bonded to five Hf and four P atoms to form distorted NiHf5P4 tetrahedra that share corners with eight equivalent PHf5Ni2 pentagonal bipyramids, edges with two equivalent PHf5Ni2 pentagonal bipyramids, and faces with four equivalent NiHf5P4 tetrahedra. There are a spread of Ni–P bond distances ranging from 2.25–2.32 Å. In the second Ni site, Ni is bonded in a 4-coordinate geometry to four Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.19–2.26 Å. In the third Ni site, Ni is bonded in a 4-coordinate geometry to five Hf and four P atoms. There are a spread of Ni–P bond distances ranging from 2.25–2.34 Å. There are three inequivalent P sites. In the first P site, P is bonded in a 9-coordinate geometry to three Hf and six Ni atoms. In the second P site, P is bonded in a 8-coordinate geometry to four Hf and four Ni atoms. In the third P site, P is bonded to five Hf and two Ni atoms to form distorted PHf5Ni2 pentagonal bipyramids that share corners with eight equivalent NiHf5P4 tetrahedra, edges with four equivalent PHf5Ni2 pentagonal bipyramids, and edges with two equivalent NiHf5P4 tetrahedra.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on NiP by Materials Project

NiP crystallizes in the orthorhombic Cmc2_1 space group. The structure is three-dimensional. there are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded in a 5-coordinate geometry to five P2- atoms. There are a spread of Ni–P bond distances ranging from 2.26–2.34 Å. In the second Ni2+ site, Ni2+ is bonded to six P2- atoms to form distorted face-sharing NiP6 octahedra. There are a spread of Ni–P bond distances ranging from 2.28–2.37 Å. There are two inequivalent P2- sites. In the first P2- site, P2- is bonded in a 6-coordinate geometry to six Ni2+ atoms. In the second P2- site, P2- is bonded in a 5-coordinate geometry to five Ni2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2024

Direct Observation and Analysis of Low-Energy Magnons with Raman Spectroscopy in Atomically Thin NiPS 3

van der Waals (vdW) magnets have rapidly emerged as a fertile playground for fundamental physics and exciting applications. Despite the impressive developments over the past few years, technical limitations pose a severe challenge to many other potential breakthroughs. High on the list is the lack of suitable experimental tools for studying spin dynamics on atomically thin samples. Here, Raman scattering techniques are employed to directly observe the low-lying magnon (~1 meV) even in bilayer NiPS 3 . Further, the advantage is that it offers excellent energy resolutions far better on low-energy sides than most inelastic neutron spectrometers can offer. More importantly, with appropriate theoretical analysis, the polarization dependence of the Raman scattering by those low-lying magnons also provides otherwise hidden information on the dominant spin-exchange scattering paths for different magnons. By comparing with high-resolution inelastic neutron scattering data, these low-energy Raman modes are confirmed to be indeed of magnon origin. Because of the different scattering mechanisms involved in inelastic neutron and Raman scattering, this information is fundamental in pinning down the final spin Hamiltonian. This work demonstrates the capability of Raman spectroscopy to probe the genuine two-dimensional spin dynamics in atomically thin vdW magnets, which can provide insights that are obscured in bulk spin dynamics.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

3D Heisenberg universality in the van der Waals antiferromagnet NiPS 3

Van der Waals (vdW) magnetic materials are comprised of layers of atomically thin sheets, making them ideal platforms for studying magnetism at the two-dimensional (2D) limit. These materials are at the center of a host of novel types of experiments, however, there are notably few pathways to directly probe their magnetic structure. We confirm the magnetic order within a single crystal of NiPS 3 and show it can be accessed with resonant elastic X-ray diffraction along the edge of the vdW planes in a carefully grown crystal by detecting structurally forbidden resonant magnetic X-ray scattering. We find the magnetic order parameter has a critical exponent of β ~ 0.36, indicating that the magnetism of these vdW crystals is more adequately characterized by the three-dimensional (3D) Heisenberg universality class. We verify these findings with first-principles density functional theory, Monte-Carlo simulations, and density matrix renormalization group calculations.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Thickness dependence of electronic structure and optical properties of a correlated van der Waals antiferromagnetic NiPS 3 thin film

In this work, we study the thickness dependence of the electronic, magnetic, and optical properties of a NiPS 3 thin film, which is an antiferromagnetic charge-transfer insulator. Utilizing state-of-the-art advanced density functionals, we find the antiferromagnetic zigzag order, the band gap, and the main peaks in the dielectric tensor are all in good agreement with the corresponding experimental values. Upon thinning, the zigzag antiferromagnetic order becomes virtually degenerate with a competing Néel order, consistent with the suppression of long-range order observed by Raman spectroscopy due to strong magnetic fluctuations. Additionally, due to the robustness of the electronic band gap observed by spectroscopic ellipsometry measurements above T N , we suggest that the persistence of the band gap is driven by strong electronic correlations. Other systematic changes in electronic dispersion, effective mass, and Kerr angle with thickness are also discussed. Finally, an applied external electric field is found to suppress the band gap by up to 13%, until precipitating an insulator-metal transition at a critical field value of 0.7 eV/Å.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2023

Spin wave Hamiltonian and anomalous scattering in NiPS 3

Here, we report a comprehensive spin wave analysis of the semiconducting honeycomb van der Waal antiferromagnet NiPS 3 . Using single-crystal inelastic neutron scattering, we map out the full Brillouin zone and fit the observed modes to a spin wave model with rigorously defined uncertainty. We find that the third-nearest-neighbor exchange J 3 dominates the Hamiltonian, a feature which we fully account for by ab initio density functional theory calculations. We also quantify the degree to which the threefold rotation symmetry is broken and account for the Q = 0 excitations observed in other measurements, yielding a spin exchange model which is consistent across multiple experimental probes. We also identify a strongly reduced static ordered moment and reduced low-energy intensity relative to the linear spin wave calculations, signaling unexplained features in the magnetism which requires going beyond the linear spin wave approximation.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2020

Materials Data on Gd(NiP)2 by Materials Project

GdNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Gd3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Gd–P bond lengths are 2.99 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of corner and edge-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Gd3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.33 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on U(NiP)2 by Materials Project

UNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. U3+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All U–P bond lengths are 2.88 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.28 Å. P3- is bonded in a 9-coordinate geometry to four equivalent U3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.38 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ho(NiP)2 by Materials Project

HoNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ho3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ho–P bond lengths are 2.96 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ho3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.29 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Sr(NiP)2 by Materials Project

SrNi2P2 crystallizes in the orthorhombic Immm space group. The structure is three-dimensional. there are two inequivalent Sr2+ sites. In the first Sr2+ site, Sr2+ is bonded in a distorted body-centered cubic geometry to eight P3- atoms. There are four shorter (3.16 Å) and four longer (3.19 Å) Sr–P bond lengths. In the second Sr2+ site, Sr2+ is bonded in a body-centered cubic geometry to eight equivalent P3- atoms. All Sr–P bond lengths are 3.24 Å. There are two inequivalent Ni2+ sites. In the first Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are three shorter (2.25 Å) and one longer (2.28 Å) Ni–P bond lengths. In the second Ni2+ site, Ni2+ is bonded to four P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. There are two shorter (2.28 Å) and two longer (2.29 Å) Ni–P bond lengths. There are two inequivalent P3- sites. In the first P3- site, P3- is bonded in a 4-coordinate geometry to four Sr2+ and four Ni2+ atoms. In the second P3- site, P3- is bonded in a 9-coordinate geometry to four equivalent Sr2+, four Ni2+, and one P3- atom. The P–P bond length is 2.51 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Er(NiP)2 by Materials Project

ErNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Er3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Er–P bond lengths are 2.95 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Er3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.28 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Eu(NiP)2 by Materials Project

EuNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Eu2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Eu–P bond lengths are 3.04 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.30 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Eu2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.41 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ca(NiP)2 by Materials Project

CaNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ca2+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Ca–P bond lengths are 3.00 Å. Ni2+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.29 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Ca2+, four equivalent Ni2+, and one P3- atom. The P–P bond length is 2.32 Å.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Dy(NiP)2 by Materials Project

DyNi2P2 crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Dy3+ is bonded in a distorted body-centered cubic geometry to eight equivalent P3- atoms. All Dy–P bond lengths are 2.97 Å. Ni+1.50+ is bonded to four equivalent P3- atoms to form a mixture of edge and corner-sharing NiP4 tetrahedra. All Ni–P bond lengths are 2.27 Å. P3- is bonded in a 9-coordinate geometry to four equivalent Dy3+, four equivalent Ni+1.50+, and one P3- atom. The P–P bond length is 2.31 Å.

36 MATERIALS SCIENCE↗