Doping-induced insulator-metal transition in the Lifshitz magnetic insulator NaOsO3

Abstract

By means of first principles schemes based on magnetically constrained density functional theory and on the band unfolding technique we study the effect of doping on the conducting behaviour of the Lifshitz magnetic insulator NaOsO3. Electron doping is treated realistically within a supercell approach by replacing sodium with magnesium at different concentrations. Our data indicate that by increasing carrier concentration the system is subjected to two types of transition: (i) insulator to bad metal at low doping and low temperature and (ii) bad metal to metal at high doping and/or high-temperature. The predicted doping-induced insulator to metal transition (MIT) has similar traits with the temperature driven MIT reported in the undoped compound. Both develops in an itinerant background and exhibit a coupled electronic and magnetic behaviour characterized by the gradual quenching of the (pseudo)-gap associated with an reduction of the local spin moment. Unlike the temperature-driven MIT, chemical doping induces substantial modifications of the band structure and the MIT cannot be fully described as a Lifshitz process.

arXiv comment5 pages, 4 figures

References in corpus (16)

• Mott Insulators in the Strong Spin-Orbit Coupling Limit: From Heisenberg to a Quantum Compass and Kitaev Models
• Novel Jeff = 1/2 Mott State Induced by Relativistic Spin-Orbit Coupling in Sr2IrO4
• Magnetically driven metal-insulator transition in NaOsO3
• Continuous metal-insulator transition of the antiferromagnetic perovskite NaOsO3
• Tetrahedral Magnetic Order and the Metal-Insulator Transition in the Pyrochlore Lattice of Cd2Os2O7
• Anisotropic Magnetic Couplings and Structure-Driven Canted to Collinear Transitions in Spin-orbit Coupled Sr2IrO4
• Searching for the Slater Transition in the Pyrochlore Cd${}_2$Os${}_2$O${}_7$ with Infrared Spectroscopy
• Giant spin-phonon-electronic coupling in a 5d oxide
• Relativistic $GW$+BSE study of the optical properties of Ruddlesden-Popper iridates
• Lifshitz transition driven by spin fluctuations and spin-orbit renormalization in NaOsO${}_3$
• Dimensionality-strain phase diagram of strontium iridates
• Infrared evidence of a Slater metal-insulator transition in NaOsO3
• Structural and Correlation Effects in the Itinerant Insulating Antiferromagnetic Perovskite NaOsO3
• Electron and hole doping in the relativistic Mott insulator Sr${}_2$IrO${}_4$: a first-principles study using band unfolding technique
• Strongly Gapped Spin-Wave Excitation in the Insulating Phase of NaOsO3
• Ru-doping on iron based pnictides: the "unfolded" dominant role of structural effects for superconductivity