Electron Momentum Density and Phase Transition in ZnS | Zendy

Neha Munjal | Zendy; Mansi Mishra | Zendy; G. Sharma | Zendy; B. K. Sharma | Zendy

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Electron Momentum Density and Phase Transition in ZnS

Author(s) -

Neha Munjal,

Mansi Mishra,

G. Sharma,

B. K. Sharma

Publication year - 2013

Publication title -

journal of theoretical chemistry

Language(s) - English

Resource type - Journals

eISSN - 2356-7686

pISSN - 2314-6184

DOI - 10.1155/2013/349870

Subject(s) - linear combination of atomic orbitals , atomic physics , compton scattering , electron , valence electron , valence (chemistry) , atomic orbital , momentum (technical analysis) , density functional theory , phase transition , crystallite , physics , materials science , condensed matter physics , nuclear physics , quantum mechanics , finance , economics , metallurgy

The electron momentum density distribution and phase transition in ZnS are reported in this paper. The calculations are performed on the basis of density functional theory (DFT) based on the linear combination of atomic orbitals (LCAO) method. To compare the theoretical Compton profile, the measurement on polycrystalline ZnS has been made using a Compton spectrometer employing 59.54 keV gamma rays. The spherically averaged theoretical Compton profile is in agreement with the measurement. On the basis of equal valence-electron-density Compton profiles, it is found that ZnS is less covalent as compared to ZnSe. The present study suggests zincblende (ZB) to rocksalt (RS) phase transition at 13.7 GPa. The calculated transition pressure is found in good agreement with the previous investigations

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