Electronic structure of the weakly coupled edge-sharing MnO₄spin-\frac {5}{2} chain compound LiMnVO₄: anab initiostudy

Abstract

Based on fully self-consistent first-principles density functional theory (DFT) calculations as well as classical spin analysis, we study the electronic structure and magnetic interactions of the spinel-related compound LiMnVO4. Four possible ordered spin states have been considered by spin-polarized generalized gradient approximation (GGA) calculations. The antiferromagnetic (AFM) configuration with both intra-chain and inter-chain AFM coupling interactions is energetically favorable among these magnetic ordered states. The calculated AFM solution agrees well with a series of experimental measurements. The intra-atomic exchange splitting of the Mn 3d spin-up and spin-down states results in the insulating behavior of LiMnVO4. The Heisenberg Hamiltonian is used to deduce the magnetic coupling parameters by adopting Noodleman’s broken symmetry method. The intra-chain AFM interactions are much stronger than the inter-chain AFM interactions and thus LiMnVO4 can be described as a weakly coupled edge-sharing spin chain system. We propose that the presence of the side groups of edge-sharing LiO4 and VO4 tetrahedra are contributing to the intra-chain AFM interactions in the nearly 90° Mn–O–Mn bond configuration of the edge-sharing MnO4 chains.

Effect of pressure on the elastic properties and optoelectronic behavior of Zn 4 B 6 O 13 : First-principles investigation

“…Note that there were tails at the Fermi level because of Gaussian smearing, but the semiconducting nature was reproduced successfully. [35] [16] which emphasizes the success of the hybrid functional PBE0 during calculations of the electronic properties of ZBO. Compared with the band gap of β -Zn 3 B 2 O 6 (3.26 eV), [36] ZBO is more adaptable for applications in the short-wave UV light energy range.…”

Impedance, dielectric and modulus analyses of compounds LiMnVO4and LiCuVO4

“…Structural analysis on LiMnVO 4 has been reported in Refs. [23][24][25][26][27][28][29]. LiMnVO 4 belongs to the Na 2 CrO 4 orthorhombic structure (S.G. Cmcn).…”

“…The electronic structure and the magnetic interactions of the spinel related compound LiMnVO 4 have been studied in Ref. 31. New phases in the system LiMnVO 4 -Mn 3 (VO 4 ) 2 have been studied in Ref.…”