PREDICTING THE 1S CORE LEVEL SPECTROSCOPY OF BP USING FIRST PRINCIPLES

来源 :2016年第二届光子学与光学工程国际会议暨第八届西部光子学会议 | 被引量 : 0次 | 上传用户:haha300n
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  The 1 s core level excited spectra in BP were calculated using quantum mechanical methods from the first principles by simulation.The 3D model of BP were reconstructed by simulation,and created a core hole on a boron atom and the phosphorus atom.The core level spectroscopy properties of BP with and without consideration of a core hole effects have calculated from first principles.Core-hole effects were investigated through core level spectroscopy differences between standard ground state and supercell calculations that included the core hole by simulation.The core level spectra properties were interpretated by simulation.Core-hole effects affect peak position and the width of energy.
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