scholarly journals All-$t_{2g}$ Electronic Orbital Reconstruction of Monoclinic MoO$_2$ Battery Material

2020 ◽  
Author(s):  
Luis Craco ◽  
Stefano Leoni
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Parent Compound ◽  
Microscopic Description ◽  
Orbital Reconstruction ◽  
Battery Materials ◽  
Quantum Capacity ◽  
Structure Reconstruction ◽  
Orbital Electron ◽  
Battery Material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO$_2$. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo $4d$-bands, we unearth the importance of multi-orbital electron interactions to MoO$_2$ parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO$_2$ battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.

scholarly journals All-t2g Electronic Orbital Reconstruction of Monoclinic MoO2 Battery Material

2020 ◽  
Vol 10 (17) ◽  
pp. 5730
Author(s):  
Luis Craco ◽  
Stefano Leoni
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Parent Compound ◽  
Microscopic Description ◽  
Orbital Reconstruction ◽  
Battery Materials ◽  
Quantum Capacity ◽  
Structure Reconstruction ◽  
Orbital Electron ◽  
Battery Material

Motivated by experiments, we undertake an investigation of electronic structure reconstruction and its link to electrodynamic responses of monoclinic MoO2. Using a combination of LDA band structure with DMFT for the subspace defined by the physically most relevant Mo 4d-bands, we unearth the importance of multi-orbital electron interactions to MoO2 parent compound. Supported by a microscopic description of quantum capacity we identify the implications of many-particle orbital reconstruction to understanding and evaluating voltage-capacity profiles intrinsic to MoO2 battery material. Therein, we underline the importance of the dielectric function and optical conductivity in the characterisation of existing and candidate battery materials.

Magnetic Ground State and Electronic Structure Calculations of PbMnO3 Using DFT

2014 ◽  
Vol 895 ◽  
pp. 420-423 ◽  
Author(s):  
Sathya Sheela Subramanian ◽  
Baskaran Natesan
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Fermi Level ◽  
Ground State ◽  
Density Functional ◽  
Electronic Structure Calculations ◽  
Magnetic Ground State ◽  
Electronic Band ◽  
Structure Calculations ◽  
Centrosymmetric Structure

Structural optimization, magnetic ground state and electronic structure calculations of tetragonal PbMnO3have been carried out using local density approximation (LDA) implementations of density functional theory (DFT). Structural optimizations were done on tetragonal P4mm (non-centrosymmetric) and P4/mmm (centrosymmetric) structures using experimental lattice parameters and our results indicate that P4mm is more stable than P4/mmm. In order to determine the stable magnetic ground state of PbMnO3, total energies for different magnetic configurations such as nonmagnetic (NM), ferromagnetic (FM) and antiferromagnetic (AFM) were computed for both P4mm and P4/mmm structures. The total energy results reveal that the FM non-centrosymmetric structure is found to be the most stable magnetic ground state. The electronic band structure, density of states (DOS) and the electron localization function (ELF) were calculated for the stable FM structure. ELF revealed the distorted non-centrosymmetric structure. The band structure and DOS for the majority spins of FM PbMnO3showed no band gap at the Fermi level. However, a gap opens up at the Fermi level in minority spin channel suggesting that it could be a half-metal and a potential spintronic candidate.

CHANGES INDUCED IN THE SURFACE ELECTRONIC STRUCTURE OF Be(0001) AFTER Si ADSORPTION

2002 ◽  
Vol 09 (02) ◽  
pp. 687-691
Author(s):  
L. I. JOHANSSON ◽  
C. VIROJANADARA ◽  
T. BALASUBRAMANIAN
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Band Gap ◽  
Electronic Properties ◽  
Surface State ◽  
Core Level ◽  
Clean Surface ◽  
Core Level Spectrum ◽  
Surface Band ◽  
Surface Electronic Structure

A study of effects induced in the Be 1s core level spectrum and in the surface band structure after Si adsorption on Be(0001) is reported. The changes in the Be 1s spectrum are quite dramatic. The number of resolvable surface components and the magnitude of the shifts do decrease and the relative intensities of the shifted components are drastically different compared to the clean surface. The surface band structure is also strongly affected after Si adsorption and annealing. At [Formula: see text] the surface state is found to move down from 2.8 to 4.1 eV. The band also splits at around 0.5 Å-1 along both the [Formula: see text] and [Formula: see text] directions. At [Formula: see text] and beyond [Formula: see text] only one surface state is observed in the band gap instead of the two for the clean surface. Our findings indicate that a fairly small amount of Si in the outer atomic layers strongly modifies the electronic properties of these layers.

Electronic structure and optical properties of Cs2HgI4: Experimental study and band-structure DFT calculations

2015 ◽  
Vol 42 ◽  
pp. 351-360 ◽  
Author(s):  
A.A. Lavrentyev ◽  
B.V. Gabrelian ◽  
V.T. Vu ◽  
P.N. Shkumat ◽  
G.L. Myronchuk ◽  
...  
Keyword(s):  
Experimental Study ◽  
Optical Properties ◽  
Electronic Structure ◽  
Band Structure ◽  
Dft Calculations

Band Structure Theory for Extended Systems

2020 ◽  
pp. 246-278
Author(s):  
Jochen Autschbach
Keyword(s):  
Electronic Structure ◽  
Band Structure ◽  
Electron Gas ◽  
Three Dimensional ◽  
Structure Theory ◽  
Crystal Lattices ◽  
Hückel Theory ◽  
Periodic Linear ◽  
Crystal Orbitals ◽  
Dimensional Crystal

The electronic structure of infinite periodic systems (crystals) is treated with band structure theory, replacing molecular orbitals by crystal orbitals. The chapter starts out by introducing the electron gas and definitions of the Fermi momentum, the Fermi energy, and the density of states (DOS). A periodic linear combination of atomic orbitals (LCAO) type treatment of an infinite periodic system is facilitated by the construction of Bloch functions. The notions of energy band and band gap are discussed with band structure concepts, using the approximations made in Huckel theory (chapter 12). One, two, and three-dimensional crystal lattices and the associated reciprocal lattices are introduced. The band structures of sodium metal, boron nitride, silicon, and graphite, are discussed as examples of metals, insulators, semi-conductors, and semi-metals, respectively. The chapter concludes with a brief discussion of the projected DOS and measures to determine bonding or antibonding interactions between atoms in a crystal.

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