Selecting the suitable dopants: electronic structures of transition metal and rare earth doped thermoelectric sodium cobaltate

Ternary Rare Earth Transition Metal Zinc Compounds

Forty eight new com pounds RT2Z n2o were prepared by annealing cold-pressed pellets o f the elem ental com ponents in an argon atm osphere. They crystallize with the cubic CeCr^Abo type structure (Fd3m , Z = 8), which was refined from single-crystal diffractom eter data o f TbFeiZn^o (a = 1411.1(1) pm), Y Ru2Z n2o (a = 1422.6(1) pm), D yRu2Z n2o (a = 1422.1(1) pm), G dC o2Z n2o (a = 1406.0(1) p...

The Electronic Structure and Optical Properties of Anatase TiO2 with Rare Earth Metal Dopants from First-Principles Calculations

The electronic and optical properties of the rare earth metal atom-doped anatase TiO₂ have been investigated systematically via density functional theory calculations. The results show that TiO₂ doped by Ce or Pr is the optimal choice because of its small band gap and strong optical absorption. Rare earth metal atom doping induces several impurity states that tune the location of valence and co...

Electronic thermoelectric power factor and metal-insulator transition in FeSb2

Electronic thermoelectric power factor and metal-insulator transition in FeSb2 Qing Jie,1,* Rongwei Hu ( ),1,† Emil Bozin,1 A. Llobet,2 I. Zaliznyak,1 C. Petrovic,1,‡ and Q. Li1,§ 1Condensed Matter Physics and Materials Science Department, Brookhaven National Laboratory, Upton, New York 11973, USA 2Lujan Neutron Scattering Center, LANL, MS H805, Los Alamos, New Mexico 87545, USA (Received 23 Ma...

The Role of Rare Earth Dopants in Semiconducting Host System for Spin Electronic Devices

Structure and Electronic Properties of Transition Metal Doped Kaolinite Nanoclay

In this work, a series of transition metal (Cr, Mn, Fe, and Co) doped kaolinite nanoclays were investigated by density functional theory (DFT) calculations. The influence of metal doping on geometric structure and electronic structure of kaolinite was analyzed. The ferromagnetic (FM), antiferromagnetic (AFM), and nonmagnetic (NM) states of transition metal (TM) doped kaolinite structures were s...