First principles calculations of the electric field gradient tensors of Ba2NaOsO6, a Mott insulator with strong spin
Rong Cong1, Ravindra Nanguneri2, Brenda Rubenstein2
1Department of Physics, Brown University, Providence, Rhode Island 02912, United States of America.
Abstract:
We present first principles calculations of the electrostatic properties of Ba2NaOsO6(BNOO), a 5d1Mott insulator with strong spin orbit coupling (SOC) in its low temperature quantum phases. In light of recent NMR experiments showing that BNOO develops a local octahedral distortion that is accompanied by the emergence of an electric field gradient (EFG) and precedes the formation of long range magnetic order (Luet al2017Nat. Commun.814407, Liuet al2018Phys. Rev. B97224103; Liuet al2018Physica B536863), we calculated BNOO's EFG tensor for several different model distortions. The local orthorhombic distortion that we identified as most strongly agreeing with experiment corresponds to a Q2 distortion mode of the Na-O octahedra, in agreement with conclusions given in (Liuet al2018Phys. Rev. B97224103). Furthermore, we found that the EFG is insensitive to the type of underlying magnetic order. By combining NMR results with first principles modeling, we have thus forged a more complete understanding of BNOO's structural and magnetic properties, which could not be achieved based upon experiment or theory alone.
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