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Block Mott insulating state induced by next-nearest-neighbor hopping in the S= 32 zigzag chain BaCoTe2 O7

Journal Article · · Physical Review. B
 [1];  [1];  [2];  [3];  [3]
  1. Univ. of Tennessee, Knoxville, TN (United States)
  2. Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
  3. Univ. of Tennessee, Knoxville, TN (United States); Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
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Quasi-one-dimensional correlated electronic multiorbital systems with either ladder or chain geometries continue attracting considerable interest due to their complex electronic phases arising from the interplay of the hopping matrix, the crystal-field splitting, the electronic correlations (Hubbard repulsion U and Hund coupling JH), and strong quantum fluctuations. Recently, the intriguing cobalt zigzag chain system BaCoTe2⁢ O7, with electronic density n=7, was prepared experimentally. Here, we systematically study the electronic and magnetic properties of this quasi-one-dimensional compound from the theoretical perspective. Based on first-principles density functional theory calculations, strongly anisotropic one-dimensional electronic Co 3⁢d bands were found near the Fermi level. By evaluating the relevant hopping amplitudes, we provide the magnitude and origin of the nearest-neighbor (NN) and next-nearest-neighbor (NNN) hopping matrices in BaCoTe2⁢ O7. With this information, we constructed a three-orbital electronic Hubbard model for this zigzag chain system, and studied two cases: with only a NN hopping matrix, and with NN plus NNN hopping matrices. Introducing the Hubbard and Hund couplings and studying the model via the density matrix renormalization group method, we constructed the ground-state phase diagram. A robust staggered ↑ - ↓ - ↑ - ↓ antiferromagnetic (AFM) region was found when only the NN hopping matrix in the chain direction was employed. However, for the realistic case where the NNN hopping matrix is also included, the dominant state becomes instead a block AFM ↑ - ↑ - ↓ - ↓ order, in agreement with experiments. The system displays Mott insulator characteristics with three half-filled orbitals, when the block AFM order is stable. In conclusion, our results for BaCoTe2 ⁢O7 provide guidance to experimentalists and theorists working on this zigzag one-dimensional chain and related materials.
Research Organization:
Oak Ridge National Laboratory (ORNL), Oak Ridge, TN (United States)
Sponsoring Organization:
USDOE Office of Science (SC), Basic Energy Sciences (BES). Materials Sciences & Engineering Division (MSE)
Grant/Contract Number:
AC05-00OR22725
OSTI ID:
2371089
Alternate ID(s):
OSTI ID: 2473986
Journal Information:
Physical Review. B, Journal Name: Physical Review. B Journal Issue: 15 Vol. 109; ISSN 2469-9950
Publisher:
American Physical Society (APS)Copyright Statement
Country of Publication:
United States
Language:
English

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