FIRST-PRINCIPLE STUDY OF THE STRUCTURAL, ELECTRONIC, AND THERMODYNAMIC PROPERTIES OF CUPROUS OXIDE UNDER PRESSURE
Zemzemi M., Elghoul N., Alaya S.

Поступила в редакцию: 18 Марта 2013

DOI: 10.7868/S0044451014020084

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Cuprous oxide is selected as a promising material for photovoltaic applications. Density functional theory is used to study the structural, electronic, and thermodynamic properties of cuprous oxide by using the local density approximation and generalized-gradient approximation. The effect of pressure on the structural and electronic properties of Cu₂ O is investigated. This study confirms and characterizes the existence of new phases. Hexagonal and tetragonal phases are not completely indentified. We focus on the phase transition of the cuprous oxide under hydrostatic pressure to tetragonal and hexagonal ( CdI₂) structures. Variation of enthalpy with pressure is used to calculate the pressure of the phase transition.