Improved first-principles electronic band structure for cubic (Pm <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.svg"><mml:mover accent="true"><mml:mrow><mml:mn>3</mml:mn></mml:mrow><mml:mrow><mml:mo stretchy="false">¯</mml:mo></mml:mrow></mml:mover></mml:math> m) and tetragonal (P4mm, P4/mmm) phases of BaTiO3 using the Hubbard U correction
Issam Derkaoui, Mohamed Achehboune, Issam Boukhoubza, Zineb El Adnani, A. Rezzouk
Topics & Concepts
Tetragonal crystal systemBand gapElectronic structureMaterials scienceElectronic band structureIonic bondingCrystal structurePerovskite (structure)Condensed matter physicsThermodynamicsPhysicsChemistryCrystallographyIonQuantum mechanicsFerroelectric and Piezoelectric MaterialsElectronic and Structural Properties of OxidesMicrowave Dielectric Ceramics Synthesis