Pivotal role of intersite Hubbard interactions in Fe-doped α-MnO₂

We present a first-principles investigation of the structural, electronic, and magnetic properties of the pristine and Fe-doped α-MnO₂ using density-functional theory with...我们采用密度泛函理论（density-functional theory），针对本征与铁掺杂α-二氧化锰的结构、电子及磁学性质开展第一性原理研究。