Sökning: "Patrizia Monachesi"

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1. 1. Designing and Tuning the Properties of Materials by Quantum Mechanical Calculations

   Författare :Jailton Souza de Almeida; Rajeev Ahuja; Patrizia Monachesi; Uppsala universitet; []
   Nyckelord :Physics; Density Functional Theory; Electronic Structure; Phase Transitions; High Pressure; Optical Properties; Dielectric Functions; Semiconductors; Metals; Fysik;

   Sammanfattning : In many materials, changes in chemical composition, pressure or temperature can induce metal to insulator transitions. It is recently observed in yttrium hydride, for example, changes from a shiny mirror (YH2) to a transparent window (YH3), which has important technological application in optical devices. LÄS MER