TY - JOUR
T1 - Cupratelike electronic and magnetic properties of layered transition-metal difluorides from first-principles calculations
AU - Miller, Clark
AU - Botana, Antia Sanchez
N1 - Funding Information:
We acknowledge Research Computing at Arizona State University for providing HPC and and storage resources necessary for the research results reported within this paper (see https://cores.research.asu.edu ). CM thanks Arizona State University for startup funds. ASB acknowledges NSF-DMR grant 1904716.
Funding Information:
We acknowledge Research Computing at Arizona State University for providing HPC and and storage resources necessary for the research results reported within this paper (see https://cores.research.asu.edu). CM thanks Arizona State University for startup funds. ASB acknowledges NSF-DMR grant 1904716.
Publisher Copyright:
© 2020 American Physical Society. ©2020 American Physical Society.
PY - 2020/5/15
Y1 - 2020/5/15
N2 - The electronic and magnetic properties of two isoelectronic layered transition-metal fluorides (AgF2 and CuF2) are considered in the context of high-temperature superconducting cuprates. The properties of AgF2 are found to be cupratelike comprising a layered spin-12 system with strong p-d hybridization, and a large two-dimensional antiferromagnetic superexchange interaction, comparable to cuprates. Contrary to its Ag-counterpart, CuF2 shows a small degree of p-d hybridization and a superexchange interaction one order of magnitude smaller than in cuprates. Within the Zaanen-Sawatzky-Allen model AgF2 and CuF2 could be classified as a charge-transfer and Mott-Hubbard insulator, respectively. As a consequence, this work further demonstrates the promise AgF2 holds as a parent compound to a new class of Ag-based superconducting materials, whereas CuF2 is not promising as a cuprate analog.
AB - The electronic and magnetic properties of two isoelectronic layered transition-metal fluorides (AgF2 and CuF2) are considered in the context of high-temperature superconducting cuprates. The properties of AgF2 are found to be cupratelike comprising a layered spin-12 system with strong p-d hybridization, and a large two-dimensional antiferromagnetic superexchange interaction, comparable to cuprates. Contrary to its Ag-counterpart, CuF2 shows a small degree of p-d hybridization and a superexchange interaction one order of magnitude smaller than in cuprates. Within the Zaanen-Sawatzky-Allen model AgF2 and CuF2 could be classified as a charge-transfer and Mott-Hubbard insulator, respectively. As a consequence, this work further demonstrates the promise AgF2 holds as a parent compound to a new class of Ag-based superconducting materials, whereas CuF2 is not promising as a cuprate analog.
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U2 - 10.1103/PhysRevB.101.195116
DO - 10.1103/PhysRevB.101.195116
M3 - Article
AN - SCOPUS:85085975182
SN - 2469-9950
VL - 101
JO - Physical Review B
JF - Physical Review B
IS - 19
M1 - 195116
ER -