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5 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Materials Data on CrTe2 by Materials Project

CrTe2 is trigonal omega structured and crystallizes in the trigonal P-3m1 space group. The structure is two-dimensional and consists of two CrTe2 sheets oriented in the (0, 0, 1) direction. there are two inequivalent Cr4+ sites. In the first Cr4+ site, Cr4+ is bonded to six Te2- atoms to form edge-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.71 Å. In the second Cr4+ site, Cr4+ is bonded to six Te2- atoms to form edge-sharing CrTe6 octahedra. All Cr–Te bond lengths are 2.71 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr4+ atoms. In the second Te2- site, Te2- is bonded in a 3-coordinate geometry to three Cr4+ atoms. In the third Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms. In the fourth Te2- site, Te2- is bonded in a 3-coordinate geometry to three equivalent Cr4+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2025

Unusual Ferromagnetic Band Evolution and High Curie Temperature in Monolayer 1T‐CrTe2 on Bilayer Graphene

2D van der Waals ferromagnets hold immense promise for spintronic applications due to their controllability and versatility. Despite their significance, the realization and in-depth characterization of ferromagnetic materials in atomically thin single layers, close to the true 2D limit, has been scarce. Here, a successful synthesis of monolayer (ML) 1T-CrTe2 is reported on a bilayer graphene (BLG) substrate via molecular beam epitaxy. Using angle-resolved photoemission spectroscopy and magneto-optical Kerr effect measurements, that the ferromagnetic transition is observed at the Curie temperature (TC) of 150 K in ML 1T-CrTe2 on BLG, accompanied by unconventional temperature-dependent band evolutions. The spectroscopic analysis and first-principle calculations reveal that the ferromagnetism may arise from Goodenough-Kanamori super-exchange and double-exchange interactions, enhanced by the lattice distortion and the electron doping from the BLG substrate. These findings provide pivotal insight into the fundamental understanding of mechanisms governing 2D ferromagnetism and offer a pathway for engineering higher TC in 2D materials for future spintronic devices.

Park, Kyoungree↗
DOE OSTI2020

Materials Data on V(CrTe2)2 by Materials Project

V(CrTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are two shorter (2.77 Å) and four longer (2.79 Å) V–Te bond lengths. Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one VTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–52°. There are a spread of Cr–Te bond distances ranging from 2.72–2.85 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three equivalent Cr3+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one V2+ and three equivalent Cr3+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on Ti(CrTe2)2 by Materials Project

Ti(CrTe2)2 crystallizes in the monoclinic C2/m space group. The structure is three-dimensional. Ti4+ is bonded to six Te2- atoms to form TiTe6 octahedra that share corners with twelve equivalent CrTe6 octahedra, edges with two equivalent TiTe6 octahedra, and faces with two equivalent CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are two shorter (2.79 Å) and four longer (2.83 Å) Ti–Te bond lengths. Cr2+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent TiTe6 octahedra, edges with six equivalent CrTe6 octahedra, and a faceface with one TiTe6 octahedra. The corner-sharing octahedra tilt angles range from 50–51°. There are a spread of Cr–Te bond distances ranging from 2.72–2.84 Å. There are two inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent Ti4+ and three equivalent Cr2+ atoms. In the second Te2- site, Te2- is bonded in a rectangular see-saw-like geometry to one Ti4+ and three equivalent Cr2+ atoms.

36 MATERIALS SCIENCE↗
DOE OSTI2020

Materials Data on V(CrTe2)2 by Materials Project

V(CrTe2)2 crystallizes in the monoclinic Cm space group. The structure is three-dimensional. V2+ is bonded to six Te2- atoms to form VTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent VTe6 octahedra, edges with four equivalent CrTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of V–Te bond distances ranging from 2.71–2.85 Å. There are two inequivalent Cr3+ sites. In the first Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, edges with four equivalent VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.72–2.86 Å. In the second Cr3+ site, Cr3+ is bonded to six Te2- atoms to form CrTe6 octahedra that share corners with six equivalent VTe6 octahedra, corners with six equivalent CrTe6 octahedra, edges with two equivalent CrTe6 octahedra, a faceface with one VTe6 octahedra, and a faceface with one CrTe6 octahedra. The corner-sharing octahedra tilt angles range from 49–53°. There are a spread of Cr–Te bond distances ranging from 2.77–2.81 Å. There are four inequivalent Te2- sites. In the first Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to one V2+ and three Cr3+ atoms. In the second Te2- site, Te2- is bonded in a distorted rectangular see-saw-like geometry to two equivalent V2+ and two Cr3+ atoms. In the third Te2- site, Te2- is bonded in a 5-coordinate geometry to one V2+ and four Cr3+ atoms. In the fourth Te2- site, Te2- is bonded in a 5-coordinate geometry to two equivalent V2+ and three Cr3+ atoms.

36 MATERIALS SCIENCE↗