THEORETICAL PREDICTION of A NEW TYPE of HALF-METALLIC MATERIALS in DOUBLE DEROVSKITE Pb₂BB′ O₆ (B, B′ = 3d TRANSITION METAL) VIA FIRST-PRINCIPLE CALCULATIONS

Physics

• Calculation 100%
• First-Principles 100%
• Transition Element 100%
• Transition Metal 100%
• Atoms 66%
• Perovskite 66%
• Generalized Gradient Approximation 66%
• Sites 33%
• Binding 33%
• Electronic Structure 33%
• Density Functional Theory 33%

INIS

• prediction 100%
• transition metals 100%
• atoms 66%
• approximations 66%
• perovskite 66%
• interactions 33%
• density functional method 33%
• electronic structure 33%
• exchange interactions 33%