DFT and DFPT calculations of the structural, electronic, optical, vibrational and thermodynamic properties of silicon tetraborate
Willian Oliveira Santos, Aldimar Machado Rodrigues, Érico Raimundo Pereira de Novais, Nilton Ferreira Frazão, Andréa de Lima Ferreira Novais, Divanízia N. Souza
Topics & Concepts
Materials scienceShear modulusBand gapBulk modulusDensity functional theoryDirect and indirect band gapsOrthorhombic crystal systemAnisotropyElastic modulusCondensed matter physicsThermodynamicsComputational chemistryChemistryCrystal structureOptoelectronicsCrystallographyComposite materialOpticsPhysicsBoron and Carbon Nanomaterials ResearchAdvanced ceramic materials synthesisX-ray Diffraction in Crystallography