Signature of half-metallicity in BiFeO3: A DFT study

Computational Materials Science ◽

10.1016/j.commatsci.2021.111107 ◽

2022 ◽

Vol 204 ◽

pp. 111107

Author(s):

Soumyasree Jena ◽

Sanchari Bhattacharya ◽

Sanjoy Datta

Keyword(s):

Dft Study ◽

Half Metallicity

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Ferromagnetism and half metallicity induced by oxygen vacancies in the double perovskite BaSrNiWO6: DFT study

Materials Chemistry and Physics ◽

10.1016/j.matchemphys.2016.09.019 ◽

2016 ◽

Vol 183 ◽

pp. 588-594 ◽

Author(s):

Y. Aharbil ◽

H. Labrim ◽

S. Benmokhtar ◽

M. Ait Haddouch ◽

L. Bahmad ◽

...

Keyword(s):

Oxygen Vacancies ◽

Double Perovskite ◽

Dft Study ◽

Half Metallicity

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Spin-polarised DFT study of the structural stability and half-metallicity of RbN in the CsCl, rocksalt and zinc-blende structures

Pramana ◽

10.1007/s12043-020-01950-9 ◽

2020 ◽

Vol 94 (1) ◽

Author(s):

B E Iyorzor ◽

I M Babalola

Keyword(s):

Structural Stability ◽

Dft Study ◽

Half Metallicity ◽

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DFT study of the effect of hidrocarbonated chains on the electronic properties of some oligothiophene derivatives

10.3390/ecsoc-13-00147 ◽

2009 ◽

Author(s):

Manuel Fernández-Gómez ◽

Amparo Navarro ◽

MªPaz Fernández-Liencres ◽

Mónica Moral ◽

José Manuel Granadino-Roldán ◽

...

Keyword(s):

Electronic Properties ◽

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A DFT STUDY ON THE STRUCTURAL AND ELECTRONIC PROPERTIES OF SMALL TOXIC GASES ON B- AND Al-DOPED C20 FULLERENE

Журнал структурной химии ◽

10.15372/jsc20170403 ◽

2017 ◽

Keyword(s):

Electronic Properties ◽

Dft Study ◽

Toxic Gases ◽

C20 Fullerene ◽

Structural And Electronic Properties

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DFT study of L-alanines Crystal, Molecule and Three Linear Molecules for Optoelectronic Behavior

International Journal of Scientific Research in Physics and Applied Sciences ◽

10.26438/ijsrpas/v6i4.2327 ◽

2018 ◽

Vol 6 (4) ◽

pp. 23-27 ◽

Author(s):

N.T. Tayade ◽

A.T. Shende ◽

M.P. Tirpude

Keyword(s):

Dft Study ◽

Linear Molecules

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A Combined Bond-Valence and Periodic DFT Study of the Active Sites in M1 Phase of MoVTeNbO Composite Oxide Catalyst

CHINESE JOURNAL OF CATALYSIS (CHINESE VERSION) ◽

10.3724/sp.j.1088.2010.00415 ◽

2010 ◽

Vol 31 (10) ◽

pp. 1286-1292

Author(s):

Yihan ZHU ◽

Weimin LU ◽

Xue DONG ◽

Yang WANG ◽

Fei MA

Keyword(s):

Active Sites ◽

Oxide Catalyst ◽

Bond Valence ◽

Dft Study ◽

M1 Phase ◽

Composite Oxide ◽

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Structural and Piezoelectric Properties of BSb under High Pressure: a DFT Study

Journal of Nano- and Electronic Physics ◽

10.21272/jnep.11(5).05004 ◽

2019 ◽

Vol 11 (5) ◽

pp. 05004-1-05004-4

Author(s):

Salah Daoud ◽

Keyword(s):

High Pressure ◽

Piezoelectric Properties ◽

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The Substation Effect on Energetic Property and Aromatization of Some Benzamide Derivatives: A DFT Study

Letters in Organic Chemistry ◽

10.2174/1570178613666160303000323 ◽

2016 ◽

Vol 13 (5) ◽

pp. 323-329

Author(s):

Reza Soleymani

Keyword(s):

Dft Study ◽

Benzamide Derivatives ◽

Energetic Property

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DFT Study and NBO Analysis of Conformational Properties of 2-Substituted 2-Oxo-1,3,2-Dioxaphosphorinanes and Their Dithia and Diselena Analogs

Letters in Organic Chemistry ◽

10.2174/1570178612666150529205707 ◽

2015 ◽

Vol 12 (7) ◽

pp. 516-522 ◽

Author(s):

Fatemeh Azarakhshi ◽

Mehrnoosh Khaleghian ◽

Nazanin Farhadyar

Keyword(s):

Nbo Analysis ◽

Dft Study ◽

Conformational Properties

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Synthesis and DFT Study on Hantzsch Reaction to Produce Asymmetrical Compounds of 1,4-Dihydropyridine Derivatives for P-Glycoprotein Inhibition as Anticancer Agent

Recent Patents on Anti-Cancer Drug Discovery ◽

10.2174/1574892813666180220112613 ◽

2018 ◽

Vol 13 (2) ◽

pp. 255-264 ◽

Author(s):

Shirin Mollazadeh ◽

Fatemeh Moosavi ◽

Farzin Hadizadeh ◽

Mahmoud Seifi ◽

Javad Behravan ◽

...

Keyword(s):

Anticancer Agent ◽

Dft Study ◽

Hantzsch Reaction ◽

P Glycoprotein ◽

Glycoprotein Inhibition ◽

Dihydropyridine Derivatives

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