Self-consistent electronic band structures of extended polydiacetylene chains with realistic model side groups

1977 ◽  
Vol 46 (3) ◽  
pp. 605-607 ◽  
Author(s):  
D.E. Parry
Keyword(s):  
Realistic Model ◽  
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.

scholarly journals Optimal band structure for thermoelectrics with realistic scattering and bands

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Junsoo Park ◽  
Yi Xia ◽  
Vidvuds Ozoliņš ◽  
Anubhav Jain
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Design Strategy ◽  
Realistic Model ◽  
Research Community ◽  
Band Structures ◽  
Electronic Band ◽  
Interband Scattering ◽  
Electronic Band Structures ◽  
Prior Models

AbstractUnderstanding how to optimize electronic band structures for thermoelectrics is a topic of long-standing interest in the community. Prior models have been limited to simplified bands and/or scattering models. In this study, we apply more rigorous scattering treatments to more realistic model band structures—upward-parabolic bands that inflect to an inverted-parabolic behavior—including cases of multiple bands. In contrast to common descriptors (e.g., quality factor and complexity factor), the degree to which multiple pockets improve thermoelectric performance is bounded by interband scattering and the relative shapes of the bands. We establish that extremely anisotropic “flat-and-dispersive” bands, although best-performing in theory, may not represent a promising design strategy in practice. Critically, we determine optimum bandwidth, dependent on temperature and lattice thermal conductivity, from perfect transport cutoffs that can in theory significantly boost zT beyond the values attainable through intrinsic band structures alone. Our analysis should be widely useful as the thermoelectric research community eyes zT > 3.

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.

Sign in / Sign up

Export Citation Format

Share Document