scholarly journals Modeling the electrical conductivity in BaTiO3 on the basis of first-principles calculations

2008 ◽  
Vol 104 (4) ◽  
pp. 044315 ◽  
Author(s):  
Paul Erhart ◽  
Karsten Albe
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
First Principles Calculations

Where Should We Look For High Zt Materials: Suggestions From Theory.

2000 ◽  
Vol 626 ◽  
Author(s):  
M. Fornari ◽  
D. J. Singh ◽  
I. I. Mazin ◽  
J. L. Feldman
Keyword(s):  
Thermal Conductivity ◽  
Electrical Conductivity ◽  
First Principles ◽  
Room Temperature ◽  
First Principles Calculations ◽  
High Electrical Conductivity ◽  
Bulk Materials ◽  
Low Thermal Conductivity ◽  
Computational Exploration ◽  
Single Material

ABSTRACTThe key challenges in discovering new high ZT thermoelectrics are understanding how the nearly contradictory requirements of high electrical conductivity, high thermopower and low thermal conductivity can be achieved in a single material and based on this identifying suitable compounds. First principles calculations provide a material specific microscopic window into the relevant properties and their origins. We illustrate the utility of the approach by presenting specific examples of compounds belonging to the class of skutterudites that are or are not good thermoelectrics along with the microscopic reasons. Based on our computational exploration we make a suggestion for achieving higher values of ZT at room temperature in bulk materials, namely n-type La(Ru,Rh)4Sb12 with high La-filling.

Conductivity and mixed conductivity of a novel dense diffusion barrier and the sensing properties of limiting current oxygen sensors

2020 ◽  
Vol 49 (20) ◽  
pp. 6682-6692 ◽  
Author(s):  
Ke Shan ◽  
Zhong-Zhou Yi ◽  
Xi-Tao Yin ◽  
Davoud Dastan ◽  
Hamid Garmestani
Keyword(s):  
Electrical Conductivity ◽  
Diffusion Barrier ◽  
First Principles ◽  
Oxygen Sensors ◽  
Limiting Current ◽  
First Principles Calculations ◽  
Mixed Conductivity ◽  
Sensing Properties

First-principles calculations were used to explore the effect of various Y-doping levels on the electrical conductivity of SrTiO3.

ZnGeSb2: a promising thermoelectric material with tunable ultra-high conductivity

2016 ◽  
Vol 18 (37) ◽  
pp. 26275-26283 ◽  
Author(s):  
P. C. Sreeparvathy ◽  
V. Kanchana ◽  
G. Vaitheeswaran ◽  
N. E. Christensen
Keyword(s):  
Electrical Conductivity ◽  
Relaxation Time ◽  
Thermoelectric Material ◽  
Power Factor ◽  
First Principles ◽  
High Conductivity ◽  
First Principles Calculations ◽  
High Electrical Conductivity

First principles calculations predict the promising thermoelectric material ZnGeSb2with a huge power factor (S2σ/τ) on the order of 3 × 1017W m−1K−2s−1, due to the ultra-high electrical conductivity scaled by a relaxation time of around 8.5 × 1025Ω−1m−1s−1, observed in its massive Dirac state.

First principles calculations of electrical conductivity and giant magnetoresistance of periodic multilayers and spin valves (invited)

1996 ◽  
Vol 79 (8) ◽  
pp. 5282 ◽  
Author(s):  
W. H. Butler ◽  
X.-G. Zhang ◽  
D. M. C. Nicholson ◽  
T. C. Schulthess ◽  
J. M. MacLaren
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
Giant Magnetoresistance ◽  
Spin Valves ◽  
First Principles Calculations

Effect of oxygen vacancies on electrical conductivity of La0.5Sr0.5FeO3−δ from first-principles calculations

2020 ◽  
Vol 8 (9) ◽  
pp. 4784-4789 ◽  
Author(s):  
Yonghun Shin ◽  
Kyung-Yeon Doh ◽  
Seong Hun Kim ◽  
June Ho Lee ◽  
Hohan Bae ◽  
...  
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
Oxygen Vacancies ◽  
First Principles Calculations ◽  
Excess Electrons ◽  
Effect Of Oxygen

Metal to semiconductor transition by hole compensation of excess electrons from VO and localized VO state in La0.5Sr0.5FeO3−δ under low PO2.

Electrical conductivity in oxygen-deficient phases of tantalum pentoxide from first-principles calculations

2013 ◽  
Vol 114 (20) ◽  
pp. 203701 ◽  
Author(s):  
Robert J. Bondi ◽  
Michael P. Desjarlais ◽  
Aidan P. Thompson ◽  
Geoff L. Brennecka ◽  
Matthew J. Marinella
Keyword(s):  
Electrical Conductivity ◽  
First Principles ◽  
Tantalum Pentoxide ◽  
First Principles Calculations

Electronic Structure and X-ray Absorption Spectra of Rutile TiO2 Using First-Principles Calculations

2014 ◽  
Vol 52 (12) ◽  
pp. 1025-1029
Author(s):  
Min-Wook Oh ◽  
Tae-Gu Kang ◽  
Byungki Ryu ◽  
Ji Eun Lee ◽  
Sung-Jae Joo ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Absorption Spectra ◽  
First Principles ◽  
First Principles Calculations ◽  
Rutile Tio2 ◽  
X Ray ◽  
X Ray Absorption
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