A combined first principle calculations and experimental study on the spin-polarized band structure of Co-doped PbPdO2

Abstract

With x-ray spectroscopy and first-principles calculations, we expose the electronic structure, near the Fermi level, of Co-doped PbPdO2 composed of O 2p-Pd 4d hybridized states with an additional contribution of a spin-polarized Co 3d state at either a greater or smaller energy. The spin-polarized Co 3d states interacting with O 2p-Pd 4d hybridized states cause spin splitting at the band edge. Fascinating physical properties such as high-temperature ferromagnetism thus arise in Co-doped PbPdO2. Results will help in the design of materials with desired electronic structures and the control of spin polarization with chemical doping.

Strain Engineered Band Gaps and Electronic Properties in PbPdO2 and PbPd0.75Co0.25O2 Slabs

“…It is suggested that the localized Co would be responsible for the large band gap of 0.35 eV for the PbPd 0.75 Co 0.25 O 2 bulk material. Interestingly, our calculated results were consistent with the reported results [ 23 ]. The band gap of PbPdO 2 slab was slightly larger than that reported in our previous calculated work because of the different full in-plane structure relaxation [ 14 ].…”

Antiferromagnetic half-metals, gapless half-metals, and spin gapless semiconductors: The D03-type Heusler alloys

“…13) and Co-doped PbPdO 2 (Ref. 16) have been realized experimentally, and the experimental Curie temperature of Mn 2 CoAl is 720 K. 13 Motivated by the relation between HM-FMs and SGSs (Figs. 1(a) and 1(b)), very recently, Du et al 17 proposed a class of materials: gapless (also known zero-gap) HM-FMs.…”

Design of half-metal and spin gapless semiconductor for spintronics application via cation substitution in methylammonium lead iodide

“…[35][36][37] Surprisingly, some of those have been realized experimentally. 37,38) Next, we consider the effect of strain on the physical properties of ferromagnetic MATMI 3 . The strain is defined as ε = (a − a 0 )=a 0 , where a and a 0 are the lattice constants of strained and nonstrained MATMI 3 .…”