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First principles calculation of mechanical, dynamical and thermodynamic properties of MnO2 with four crystal phases

Shenggui Ma, Xue Ye, Xia Jiang, Wanglai Cen, Wenju Jiang, Hualin Wang

2020Journal of Alloys and Compounds53 citationsDOI

Topics & Concepts

PhononRaman spectroscopyEnthalpyCondensed matter physicsDispersion (optics)Materials scienceThermodynamicsInfraredCrystal (programming language)Density functional theoryChemical stabilityMolecular vibrationLattice (music)ChemistryPhysicsComputational chemistryOpticsComputer scienceProgramming languageAcousticsHeusler alloys: electronic and magnetic propertiesMachine Learning in Materials ScienceMagnetic and transport properties of perovskites and related materials
First principles calculation of mechanical, dynamical and thermodynamic properties of MnO2 with four crystal phases | Litcius