An improved LAPW method for the calculation of self-consistent electronic band structures

1987 ◽  
Vol 17 (8) ◽  
pp. 1671-1679 ◽  
Author(s):  
D J Shaughnessy ◽  
G R Evans ◽  
M I Darby
Keyword(s):  
Band Structures ◽  
Electronic Band ◽  
Self Consistent ◽  
Electronic Band Structures

ELECTRONIC BAND STRUCTURES OF ANTIFERROMAGNETIC ORDERED ALLOY FePt3

1993 ◽  
Vol 07 (01n03) ◽  
pp. 765-769 ◽  
Author(s):  
T. SUDA ◽  
M. SHIRAI ◽  
K. MOTIZUKI
Keyword(s):  
Energy Splitting ◽  
Band Structures ◽  
Electronic Band ◽  
Augmented Plane Wave ◽  
Conduction Bands ◽  
Densities Of States ◽  
Self Consistent ◽  
The Difference ◽  
Electronic Band Structures ◽  
Type Crystal

The electronic band structures of an ordered alloy FePt3, having the Cu3Au-type crystal structure, are calculated by using a self-consistent augmented plane wave (APW) method for both non-magnetic (NM) and antiferromagnetic (AF) states. For the NM state, the conduction bands near the Fermi level are hybridized bands which are mainly composed of Fe 3d and Pt 5d orbitals. The Fermi surface shows clearly the nesting feature for the wavevector Q=(π/a, π/a, 0), which would be responsible for the stabilization of the observed AF structure. For the AF state, a large energy splitting of about 4 eV between the spin-up and spin-down bands is found for only Fe 3d states. The magnetic moment at Fe sites is obtained as 3.3µB/Fe, which agrees well with the observed value of 3.3µB/Fe. By comparing the joint densities of states, the difference in optical spectra between the NM and the AF states is clarified.

Electronic band structures of NdFe3(BO3)4 and NdGa3(BO3)4 crystals: ab initio calculations

2021 ◽  
Vol 575 (1) ◽  
pp. 11-17
Author(s):  
S. Krylova ◽  
I. Gudim ◽  
A. Aleksandrovsky ◽  
A. Vtyurin ◽  
A. Krylov
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

scholarly journals Phase-selective active sites on ordered/disordered titanium dioxide enable exceptional photocatalytic ammonia synthesis

2021 ◽  
Author(s):  
Jinsun Lee ◽  
Xinghui Liu ◽  
Ashwani Kumar ◽  
Yosep Hwang ◽  
Eunji Lee ◽  
...  
Keyword(s):  
Titanium Dioxide ◽  
Active Sites ◽  
Rational Design ◽  
Ammonia Synthesis ◽  
Reduction Reaction ◽  
Band Structures ◽  
Electronic Band ◽  
Defect Sites ◽  
Electronic Band Structures ◽  
Reaction Routes

This work highlights the importance of a rational design for more energetically suitable nitrogen reduction reaction routes and mechanisms by regulating the electronic band structures with phase-selective defect sites.

Molecular Vibrations in the Exciton Theory for Molecular Aggregates. II. Dimeric Systems

1961 ◽  
Vol 14 (3) ◽  
pp. 344 ◽  
Author(s):  
EG McRae
Keyword(s):  
Absorption Spectrum ◽  
Perturbation Theory ◽  
Fluorescence Spectra ◽  
Numerical Calculations ◽  
Molecular Vibrations ◽  
Molecular Aggregates ◽  
Absorption And Fluorescence Spectra ◽  
Band Structures ◽  
Electronic Band ◽  
Electronic Band Structures

The theory of Part I of this series (McRae 1961) is developed in detail for dimeric systems. The simplest possible theory of the exciton states for a system of two non-rigid molecules is obtained through the use of perturbation theory. The theory makes possible the prediction of electronic band structures in absorption and fluorescence spectra as functions of the theoretical Davydov splitting for two rigid molecules. Numerical calculations are made for a dimer of a typical dye, and the results are compared with the observed absorption spectrum of the 1,1'-diethyl-2,2'-pyridocyanine iodide dimer.

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