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Structural, electronic, elastic and optical properties of OsO2 by first-principles calculations
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DOI：10.1016/j.physb.2026.418788.png)
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Abstract
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• First systematic comparison of elastic properties for cubic and tetragonal OsO2. • Tetragonal OsO2 shows greater ductility and pronounced elastic anisotropy. • Both phases are metallic with strong covalent Os-O bonds and broadband light absorption. • The strongest optical absorption occurs in the ultraviolet region. • Tetragonal OsO2 exhibits significant optical anisotropy along the z-direction.
Keywords:
elastic properties
optical anisotropy
OsO2
first-principles calculations
ductility
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