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A study of structural phase transitions and optoelectronic properties of perovskite-type hydride MgFeH3: ab initio calculations
(IOP PUBLISHING LTD, 2019)
In this study, the structural phase transition and optoelectronic properties of perovskite-hydride MgFeH3 under high pressure have been performed by ab initio calculations based on GGA-PBE functional. The phase transitions ...
Molecular dynamics study on composition and temperature dependences of mechanical properties of CdTeSe nanowires under uniaxial stretching
(World Scientific Publishing Co. Pte Ltd, 2019)
In this study, a molecular dynamics (MD) study has been performed on composition and temperature dependences of mechanical properties of CdTe1-xSex (x = 0.25, 0.50 and 0.75) nanowires with a diameter of 6.93 nm. The ...
