Sudhir K. Pandey

Investigation of thermoelectric properties of half-metallic Co2MnGe by using first principles calculations

By combining the electronic structures obtained from first principles calculations with Boltzmann transport theory we have investigated the electronic, magnetic and transport properties of the Co2MnGe Heusler compound. The density of state plots, dispersion curves and the total energy of paramagnetic and ferromagnetic (FM) phases clearly show the half-metallic FM ground state for the compound, with an indirect band gap of about 400 meV in the minority spin channel. It has an integer value of the magnetic moment equal to 5 μ(B). In the FM phase a very large value (∼ 550 µV K(-1)) of the Seebeck coefficient (S) is obtained for down-spin electrons due to the existence of an almost flat conduction band along X in the Γ direction. The two-current model has been used to find the total S and the obtained value is about 10 µV K(-1). The calculated values of the Seebeck coefficient, resistivity and electronic thermal conductivity show nice agreement with the experimental results.

Correlation induced half-metallicity in a ferromagnetic single-layered compound: Sr2CoO4

The electronic and magnetic properties of

Effect of non-magnetic impurities on the magnetic states of anatase TiO2

{\text{Sr}}_{2}{\text{CoO}}_{4}

Investigation of the electronic and thermoelectric properties of Fe2ScX (X = P, As and Sb) full Heusler alloys by using first principles calculations

compound have been studied using ab initio electronic-structure calculations. As opposed to a generalized gradient approximation (GGA) calculation, which gives ferromagnetic metallic solution,

Importance of conduction electron correlation in a Kondo lattice, Ce2CoSi3

\text{GGA}+U

Local distortion of MnO6 octahedron in La1-xSrxMnO3+δ (X = 0.1-0.9) : an EXAFS study

calculations provide two kinds of ferromagnetic solutions: (i) half-metallic and (ii) metallic. The half-metallic solution is a ground state of the system and the metallic one is a metastable state. The strong hybridization between

Local distortion in LaCoO3 and PrCoO3: extended x-ray absorption fine structure, x-ray diffraction and x-ray absorption near edge structure studies

\text{Co}\text{ }3d

Unoccupied electronic states of La Co O 3 and Pr Co O 3 investigated using inverse photoemission spectroscopy and GGA + U calculations

and

Investigation of thermoelectric properties of ZnV2O4 compound at high temperatures

\text{O}\text{ }2p

Effect of pressure on the electronic and magnetic properties of CdV2O4: Density functional theory studies

orbitals decides the electronic and magnetic properties of the compound. The total magnetic moment per formula unit is found to be