Electronic, structural, and magnetic properties of LaMnO${}_3$ phase transition at high temperature

Abstract

We develop a procedure to determine the portion of exact Hartree-Fock exchange interaction contained in a hybrid density functional to treat the range of electronic correlation governing the physics of a system as a function of a thermodynamical parameter. This includes systems that depend on physical parameters accessible to experiment (i.e., temperature, pressure, composition, etc.) or those composed of two or more materials such as heterostructures and interfaces. This approach is applied to LaMnO${}_3$ where for the first time we are able to simulate the high temperature insulator-to-metal transition (IMT) and observe a half-metallic orbital disorder ferromagnetic state using density functional theory. In particular, we show that the softening of the \textit{Q${}_2$} Jahn-Teller mode plays a central role in driving the IMT. These findings are likely to motivate the investigation of heterostructures and bulk materials that contain a range of electronic correlation in similar material systems.

References in corpus (4)

• Screened hybrid functional applied to 3d^0-->3d^8 transition-metal perovskites LaMO3 (M=Sc-Cu): influence of the exchange mixing parameter on the structural, electronic and magnetic properties
• Pressure-induced metal-insulator transition in LaMnO3 is not of Mott-Hubbard type
• The importance of anisotropic Coulomb interaction in LaMnO${}_3$
• ESR evidence for partial melting of the orbital order in LaMnO${}_3$ below the Jahn-Teller transition

Cited by in corpus (11)

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• Electron-Lattice Interplays in LaMnO3 from Canonical Jahn-Teller Distortion Notations
• Uniaxial pressure induced half-metallic ferromagnetic phase transition in LaMnO${}_3$
• Half-metallic ferromagnetism in Sr${}_3$Ru${}_2$O${}_7$
• Revisiting the zero-temperature phase diagram of stoichiometric SrCoO3 with first-principles methods
• Pressure-induced insulator-metal transition in EuMnO3
• On the origin of supertetragonality in BaTiO${}_3$
• Synthesis of La0.5Ca0.5-x xMnO3 nanocrystalline manganites by sucrose assisted auto combustion route and study of their structural, magnetic and magnetocaloric properties
• Decoupling the effects of geometry and nature of strain in LaMnO${}_3$: Interplay of dynamic correlations and uniaxial strain driving magnetic phase transitions