Sökning: "Naurang Saini"

Hittade 2 avhandlingar innehållade orden Naurang Saini.

1. 1. First-Principles Studies of Materials Properties : Pressure-Induced Phase Transitions & Functional Materials

   Författare :Thanayut Kaewmaraya; Rajeev Ahuja; Scheicher Ralph; Naurang Saini; Uppsala universitet; []
   Nyckelord :NATURVETENSKAP; NATURAL SCIENCES; Density functional theory; Pressure-induced phase transitions; Ab-initio molecular dynamic; hybrid functional; Ab-initio random structure searching; Phase change material; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : This thesis presents the first-principles studies of materials properties within the framework of the density functional theory (DFT). The thesis constitutes three main parts, i. e., pressure-induced phase transitions in solids, data-storage and clean-energy materials. LÄS MER

3. 2. Water Splitting Mechanism on 2D Catalytic Materials : DFT based Theoretical Investigations

   Författare :John Wärnå; Rajeev Ahuja; Sudip Chakraborty; Anton Grigoriev; Henrik Ottosson; Naurang Saini; Uppsala universitet; []
   Nyckelord :Physics and Astronomy specializing in Theoretical Physics; Fysik och astronomi med inriktning mot teoretisk fysik; Physics with spec. in Atomic; Molecular and Condensed Matter Physics; Fysik med inriktning mot atom- molekyl- och kondenserande materiens fysik;

   Sammanfattning : In this thesis, we have envisaged systematic investigation to predict the water splitting mechanism on ultra-thin two-dimensional (2D) materials using cutting edge computation. Three different families of materials are considered as the case studies - i.MX2 (where M= W and Pt) based transition metal dichalcogenides, ii. LÄS MER