The first principles calculations of the atomic and electronic structure of cubic and orthorhombic LaMnO3 surfaces
Yu. A. Mastrikov, E. A. Kotomin, E. Heifets, and J. Maier
TL;DR
This study uses first principles calculations to analyze the atomic and electronic structures of LaMnO3 surfaces in cubic and orthorhombic phases, providing detailed insights and comparisons with other ABO3 perovskites.
Contribution
It presents a comprehensive first principles analysis of LaMnO3 surfaces in different phases, filling a gap in detailed surface structure data for this material.
Findings
Atomic and electronic structures characterized for LaMnO3 surfaces
Comparison with other ABO3 perovskites highlights unique features
Insights into phase-dependent surface properties
Abstract
Combining GGA-plane wave approach as implemented into the VASP - 4.6.19 computer code with a slab model, we studied in detail the atomic and electronic structure of the LaMnO3 surfaces, in both cubic and orthorhombic phases. The results obtained are compared with similar studies for other ABO3-perovskites.
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Taxonomy
TopicsMagnetic and transport properties of perovskites and related materials · Electronic and Structural Properties of Oxides · Rare-earth and actinide compounds