Effect of uniaxial strain on the structural, electronic and elastic properties of orthorhombic BiMnO3

We study the elastic constants and electronic properties of orthorhombic BiMnO3 under uniaxial strain along the c-axis using the first-principles method. It is found that, beyond the range −0.025 < < 0.055, the predicted stiffness constants cij cannot demand the Born stability criteria and the compliance constant s44 shows abrupt changes, which accompany phase transition. In addition, the results for magnetism moments and polycrystalline properties are also reported. Additionally, under compressive strain, a band gap transition from the indirect to the direct occurs within −0.019 < < −0.018. Furthermore, the response of the band gap of orthorhombic BiMnO3 to uniaxial strain is studied.

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