scholarly journals Paired electron crystal: Order from frustration in the quarter-filled band

2011 ◽  
Vol 83 (24) ◽  
Author(s):  
S. Dayal ◽  
R. T. Clay ◽  
H. Li ◽  
S. Mazumdar
Keyword(s):  
Paired Electron ◽  
Electron Crystal

ChemInform Abstract: Probing the Lower Limit of Lattice Thermal Conductivity in an Ordered Extended Solid: Gd117Co56Sn112, a Phonon Glass-Electron Crystal System.

ChemInform ◽  
2012 ◽  
Vol 43 (32) ◽  
pp. no-no
Author(s):  
Devin C. Schmitt ◽  
Neel Haldolaarachchige ◽  
Yimin Xiong ◽  
David P. Young ◽  
Rongying Jin ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Lower Limit ◽  
Lattice Thermal Conductivity ◽  
Crystal System ◽  
Electron Crystal

From the Kohn–Sham band gap to the fundamental gap in solids. An integer electron approach

2017 ◽  
Vol 19 (24) ◽  
pp. 15639-15656 ◽  
Author(s):  
E. J. Baerends
Keyword(s):  
Band Gap ◽  
Conduction Band ◽  
Electron Crystal

The upshift Δ of the level at the bottom of the conduction band (the LUMO) from the neutral N-electron crystal to the negative N + 1 system, and therefore the fundamental gap εLUMO(N + 1) − εHOMO(N) = I − A, can be calculated simply and cheaply from the response part of vxc.

The electrostatic calculation of molecular energies - IV. Optimum paired-electron orbitals and the electrostatic method

1956 ◽  
Vol 235 (1201) ◽  
pp. 224-234 ◽  
Keyword(s):  
Simple Procedure ◽  
Wave Functions ◽  
Optimum Form ◽  
Method Of Calculation ◽  
Hartree Fock ◽  
Electron Orbital ◽  
Electrostatic Method ◽  
Valence States ◽  
Paired Electron ◽  
Electrostatic Interpretation

Equations which determine the optimum form of paired-electron orbitals are derived. It is shown that for large nuclear separations these equations become the Hartree-Fock equa­tions for appropriate valence states of the separated atoms. An electrostatic interpretation of chemical bonding is developed using optimum paired-electron orbital functions. For these wave functions this simple procedure yields results identical with those obtained by the conventional method of calculation based on the Hamiltonian integral. Numerical computations by the electrostatic method are also discussed.

scholarly journals Revealing the Origin of “Phonon Glass-Electron Crystal” Behavior in Thermoelectric Layered Cobaltate by Accurate Displacement Measurement

2014 ◽  
Vol 20 (S3) ◽  
pp. 434-435
Author(s):  
L. Wu ◽  
Q. Meng ◽  
Ch. Jooss ◽  
J.-C. Zheng ◽  
H. Inada ◽  
...  
Keyword(s):  
Displacement Measurement ◽  
Electron Crystal

Localized vibration and avoided crossing in SrTi11O20 for oxide thermoelectrics with intrinsically low thermal conductivity

2021 ◽  
Author(s):  
Yi Li ◽  
Shinya Yamamoto ◽  
Kaleem Ahmad ◽  
Zeyad Ammar Almutairi ◽  
Koumoto Kunihito ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Chemical Bonding ◽  
State Of The Art ◽  
Electron Conduction ◽  
Low Thermal Conductivity ◽  
Oxide Thermoelectrics ◽  
Avoided Crossing ◽  
Conduction Pathway ◽  
Electron Crystal

Many state-of-the-art thermoelectric alloys achieve phonon glass and electron crystal (PGEC) via chemical bonding hierarchy (CBH), which can provide a rigid network for electron conduction pathway and loosely bonded atoms...

Sign in / Sign up

Export Citation Format

Share Document