Low electronic conductivity of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML"><mml:mrow><mml:msub><mml:mi>Li</mml:mi><mml:mn>7</mml:mn></mml:msub><mml:msub><mml:mi>La</mml:mi><mml:mn>3</mml:mn></mml:msub><mml:msub><mml:mi>Zr</mml:mi><mml:mn>2</mml:mn></mml:msub><mml:msub><mml:mi mathvariant="normal">O</mml:mi><mml:mn>12</mml:mn></mml:msub></mml:mrow></mml:math> solid electrolytes from first principles

The formation of lithium dendrites in solid-state lithium-ion batteries leads to short-circuiting and cell failure. One proposed mechanism for dendrite growth is the direct reduction ions, due residual electronic conductivity nominally insulating solid electrolyte. This article presents a fully first-principles scheme modeling materials, such as electrolytes, function synthesis protocol, applies this prototypical electrolyte Li${}_{7}$La${}_{3}$Zr${}_{2}$O${}_{2}$ (LLZO). LLZO predicted have low bulk carrier mobilities negligible concentrations. suggests that not sufficiently high enable lithium-dendrite growth, implicating extended defects surface contributions any non-negligible garnet electrolytes.