First-principles study of the electronic, magnetic, and crystal structure of perovskite molybdates

Abstract

The molybdate oxides SrMoO${}_3$, PbMoO${}_3$, and LaMoO${}_3$ are a class of metallic perovskites that exhibit interesting properties including high mobility, and unusual resistivity behavior. We use first-principles methods based on density functional theory to explore the electronic, crystal, and magnetic structure of these materials. In order to account for the electron correlations in the partially-filled Mo $4d$ shell, a local Hubbard $U$ interaction is included. The value of $U$ is estimated via the constrained random-phase approximation approach, and the dependence of the results on the choice of $U$ are explored. For all materials, GGA+$U$ predicts a metal with an orthorhombic, antiferromagnetic structure. For LaMoO${}_3$, the $Pnma$ space group is the most stable, while for SrMoO${}_3$ and PbMoO${}_3$, the $Imma$ and $Pnma$ structures are close in energy. The $R_4^{+}$ octahedral rotations for SrMoO${}_3$ and PbMoO${}_3$ are found to be overestimated compared to the experimental low-temperature structure.

arXiv comment14 pages, 8 figures

References in corpus (26)

• Correlated Electrons in High Temperature Superconductors
• Physics of thin-film ferroelectric oxides
• Frequency-dependent local interactions and low-energy effective models from electronic structure calculations
• Transport Properties, Thermodynamic Properties, and Electronic Structure of SrRuO3
• Metastable ferroelectricity in optically strained $SrTi{O}_3$
• Hubbard U and Hund's Exchange J in Transition Metal Oxides: Screening vs. Localization Trends from Constrained Random Phase Approximation
• Origin of band gaps in 3d perovskite oxides
• Electronic properties of bulk and thin film SrRuO${}_3$: a search for the metal-insulator transition
• Lattice dynamics and electron-phonon coupling calculations using non-diagonal supercells
• Metallicity and superconductivity in doped strontium titanate
• Total energy calculations using DFT+DMFT: computing the pressure phase diagram of the rare earth nickelates
• Interplay of octahedral rotations and breathing distortions in charge ordering perovskite oxides
• Orbital-ordering driven structural distortion in metallic SrCrO3
• Electronic correlations and Hund's coupling effects in SrMoO${}_3$ revealed by photoemission spectroscopy
• On the limitations of cRPA downfolding
• Metal-Insulator Transition and Orbital Order in PbRuO3
• Mott Transition and Magnetism in Rare Earth Nickelates and its Fingerprint on the X-ray Scattering
• Energetics of the coupled electronic-structural transition in the rare-earth nickelates
• Sr${}_2$MoO${}_4$ and Sr${}_2$RuO${}_4$: Disentangling the Roles of Hund's and van Hove Physics
• First-principles study of the lattice dynamical properties of strontium ruthenate
• Towards a first-principles determination of effective Coulomb interactions in correlated electron materials: Role of intershell interactions
• Screening from $e_g$ states and antiferromagnetic correlations in $d^{(1,2,3)}$ perovskites: A $GW$+EDMFT investigation
• Strain Tuning of Plasma Frequency in Vanadate, Niobate, and Molybdate Perovskite Oxides
• Correlation-Induced Octahedral Rotations in SrMoO${}_3$
• First-principles DFT+\emph{U} study of structural and electronic properties of PbCrO${}_3$
• Cubic lead perovskite PbMoO3 with anomalous metallic behavior

Cited by in corpus (3)

• Fermi-Liquid $T^2$ Resistivity: Dynamical Mean-Field Theory Meets Experiment
• Evidence of electron correlation and weak bulk plasmon in SrMoO${}_3$
• Electron-phonon origins of unconventional resistivity in moderately correlated perovskite oxides