First‐principles calculations to investigate structural stabilities, mechanical and optoelectronic properties of NbCoSn and NbFeSb half‐Heusler compounds

2020 ◽  
Author(s):  
Tayeb Zerrouki ◽  
Habib Rached ◽  
Djamel Rached ◽  
Messaoud Caid ◽  
Oualid Cheref ◽  
...  
Keyword(s):  
First Principles ◽  
Optoelectronic Properties ◽  
Heusler Compounds ◽  
First Principles Calculations

Structural and optoelectronic properties, and infrared spectrum of cubic BaSnO3 from first principles calculations

2012 ◽  
Vol 112 (4) ◽  
pp. 043703 ◽  
Author(s):  
E. Moreira ◽  
J. M. Henriques ◽  
D. L. Azevedo ◽  
E. W. S. Caetano ◽  
V. N. Freire ◽  
...  
Keyword(s):  
Infrared Spectrum ◽  
First Principles ◽  
Optoelectronic Properties ◽  
First Principles Calculations ◽  
Structural And Optoelectronic Properties

First-principles study on quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In) with large spin-flip gap

RSC Advances ◽  
2016 ◽  
Vol 6 (111) ◽  
pp. 109394-109400 ◽  
Author(s):  
Ruikang Guo ◽  
Guodong Liu ◽  
Xiaotian Wang ◽  
Habib Rozale ◽  
Liying Wang ◽  
...  
Keyword(s):  
First Principles ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallic ◽  
First Principles Study ◽  
Spin Flip ◽  
Large Spin

First-principles calculations were used to systematically investigate the structural, electronic and half-metallic properties of newly designed quaternary Heusler compounds ZrFeVZ (Z = Al, Ga, In).

Structure and Optoelectronic Properties for Two Dimensional BCN from First-principles Calculations

2020 ◽  
Vol 41 (10) ◽  
pp. 1294-1301
Author(s):  
Chun-ying PU ◽  
◽  
Chun-ping LI ◽  
Lin-xia LYU ◽  
Da-wei ZHOU ◽  
...  
Keyword(s):  
First Principles ◽  
Optoelectronic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

Novel Janus diamane C4FCl: a stable and moderate bandgap semiconductor with huge excitonic effect

2021 ◽  
Author(s):  
Huabing Shu
Keyword(s):  
Optical Properties ◽  
First Principles ◽  
Optoelectronic Properties ◽  
The Novel ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Electronic And Optical Properties ◽  
The Stability ◽  
Excitonic Effect

Semiconducting two-dimensional Janus materials have drawn increasing attention for the novel optoelectronic properties. Here, employing first-principles calculations, we systematically explore the stability, electronic and optical properties of Janus diamane C4FCl....

Origin of the half-metallic band-gap in newly designed quaternary Heusler compounds ZrVTiZ (Z = Al, Ga)

RSC Advances ◽  
2016 ◽  
Vol 6 (62) ◽  
pp. 57041-57047 ◽  
Author(s):  
Xiaotian Wang ◽  
Zhenxiang Cheng ◽  
Jianli Wang ◽  
Liying Wang ◽  
Zheyin Yu ◽  
...  
Keyword(s):  
Magnetic Properties ◽  
Band Gap ◽  
First Principles ◽  
Electronic Structures ◽  
Heusler Compounds ◽  
First Principles Calculations ◽  
Half Metallic ◽  
Work First

In this work, first-principles calculations have been used to investigate the electronic structures, magnetic properties, and half-metallic nature of the newly designed quaternary Heusler compounds ZrVTiAl and ZrVTiGa.

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