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Critical role of magnetic moments in the lattice dynamics of YBa 2 Cu 3 O 6

Journal Article · · Physical Review. B
 [1];  [2];  [3];  [4];  [5];  [6];  [4];  [4];  [1]
  1. Tulane Univ., New Orleans, LA (United States)
  2. Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
  3. Minjiang University, Fuzhou (China)
  4. Northeastern Univ., Boston, MA (United States)
  5. Tata Inst. of Fundamental Research, Mumbai (India)
  6. LUT university, Lappeenranta (Finland); Northeastern Univ., Boston, MA (United States)
+ Show Author Affiliations
The role of lattice dynamics in unconventional high-temperature superconductivity is still vigorously debated. Theoretical insights into this problem have long been prevented by the absence of an accurate first-principles description of the combined electronic, magnetic, and lattice degrees of freedom. Utilizing the recently constructed r2SCAN density functional that stabilizes the antiferromagnetic (AFM) state of the pristine oxide YBa2⁢Cu3⁢O6, we faithfully reproduce the experimental dispersion of key phonon modes. Here we further find significant magnetoelastic coupling in numerous high-energy Cu-O bond stretching optical branches, where the AFM results improve over the soft nonmagnetic phonon bands.
Research Organization:
Los Alamos National Laboratory (LANL), Los Alamos, NM (United States)
Sponsoring Organization:
US Department of the Navy, Office of Naval Research (ONR); USDOE National Nuclear Security Administration (NNSA); USDOE Office of Science (SC), Basic Energy Sciences (BES)
Grant/Contract Number:
89233218CNA000001; SC0022216
OSTI ID:
2441357
Report Number(s):
LA-UR--22-30559
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 4 Vol. 107; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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