Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations

Shivam Kansara; Sanjeev K. Gupta; Yogesh Sonvane; Igor Lukačević

doi:10.1039/c7cp02072d

Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations

Physical Chemistry Chemical Physics ◽

10.1039/c7cp02072d ◽

2017 ◽

Vol 19 (23) ◽

pp. 15412-15423 ◽

Cited By ~ 12

Author(s):

Shivam Kansara ◽

Sanjeev K. Gupta ◽

Yogesh Sonvane ◽

Igor Lukačević

Keyword(s):

Optical Properties ◽

First Principles ◽

Ferromagnetic Metal ◽

Metal Nanowires ◽

First Principles Calculations

We present the electronic, magnetic, thermoelectric and optical properties of ferromagnetic metal nanowires (NWs) made of iron (Fe) and cobalt (Co) atoms with different diameter using a first principles approach.

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The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

Results in Physics ◽

10.1016/j.rinp.2021.103827 ◽

2021 ◽

Vol 21 ◽

pp. 103827

Author(s):

Jianrong Wang ◽

Weibin Zhang ◽

Qingfeng Wu ◽

Shufang Gao ◽

Yuanyuan Jin ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculations ◽

Electronic And Optical Properties

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First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

RSC Advances ◽

10.1039/d1ra04534b ◽

2021 ◽

Vol 11 (42) ◽

pp. 26432-26443

Author(s):

Chol-Hyok Ri ◽

Yun-Sim Kim ◽

Un-Gi Jong ◽

Yun-Hyok Kye ◽

Se-Hun Ryang ◽

...

Keyword(s):

Optical Properties ◽

Water Splitting ◽

Potassium Iodide ◽

Solid Solutions ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

First Principles Study

We propose lead-free potassium iodide perovskite solid solutions KBI3 with B-site mixing between Ge/Sn and Mg as potential candidates for photocatalysts based on systematic first-principles calculations.

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Adsorption, sensing and optical properties of molecules on BC3 monolayer: First-principles calculations

Materials Science and Engineering B ◽

10.1016/j.mseb.2021.115266 ◽

2021 ◽

Vol 271 ◽

pp. 115266

Author(s):

Zijia Zhao ◽

Yongliang Yong ◽

Ruilin Gao ◽

Song Hu ◽

Qingxiao Zhou ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculations

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Structural, Elastic, Electronic, Magnetic and Optical Properties of Spin Gapless Semiconducting Heusler Alloy Ti2FeSb Using First-Principles Calculations

Journal of Electronic Materials ◽

10.1007/s11664-021-09115-z ◽

2021 ◽

Author(s):

Vivek Kumar Jain ◽

N. Lakshmi ◽

Rakesh Jain ◽

Archana Jain

Keyword(s):

Optical Properties ◽

First Principles ◽

Heusler Alloy ◽

First Principles Calculations

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First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

Journal of Physics and Chemistry of Solids ◽

10.1016/j.jpcs.2021.110049 ◽

2021 ◽

Vol 154 ◽

pp. 110049

Author(s):

Nsajigwa Mwankemwa ◽

Shanjun Chen ◽

Shufang Gao ◽

Yi Xiao ◽

Weibin Zhang ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Lateral Heterostructure

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First-principles calculations of the electronic and optical properties of $$\text {WSe}_2/\text {Cd}_{0.9}\text {Zn}_{0.1}\text {Te}$$ van der Waals heterostructure

Journal of Computational Electronics ◽

10.1007/s10825-021-01659-x ◽

2021 ◽

Author(s):

Anurag Chauhan ◽

Ankit Maahich ◽

Jatin Pal

Keyword(s):

Optical Properties ◽

First Principles ◽

Van Der Waals ◽

First Principles Calculations ◽

Electronic And Optical Properties ◽

Van Der Waals Heterostructure

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Electronic structure and optical properties of plutonium dioxide from first-principles calculations

Rare Metals ◽

10.1007/s12598-014-0280-9 ◽

2014 ◽

Vol 35 (8) ◽

pp. 643-648 ◽

Cited By ~ 5

Author(s):

Jun Chen ◽

Da-qiao Meng ◽

Qiu-Yun Chen ◽

Wen-Hua Luo

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Plutonium Dioxide

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Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

Journal of the Korean Physical Society ◽

10.3938/jkps.77.587 ◽

2020 ◽

Vol 77 (7) ◽

pp. 587-591

Author(s):

Rundong Liang ◽

Xiuwen Zhao ◽

Guichao Hu ◽

Weiwei Yue ◽

Xiaobo Yuan ◽

...

Keyword(s):

Optical Properties ◽

Electronic Structure ◽

First Principles ◽

First Principles Calculations ◽

Mn Doped

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Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations

Physics Letters A ◽

10.1016/j.physleta.2021.127574 ◽

2021 ◽

pp. 127574

Author(s):

Mohammad Reda Kabli ◽

Jalil ur Rehman ◽

M. Bilal Tahir ◽

Muhammad Usman ◽

Arshid Mahmood Ali ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

First Principles Calculations ◽

Structural Electronics

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First-principles calculations to investigate structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X=Cl, Br, I)

Optical Materials ◽

10.1016/j.optmat.2021.111316 ◽

2021 ◽

Vol 119 ◽

pp. 111316

Author(s):

De-Yuan Hu ◽

Xian-Hao Zhao ◽

Tian-Yu Tang ◽

Li Li ◽

Li-Ke Gao ◽

...

Keyword(s):

Optical Properties ◽

First Principles ◽

Lead Free ◽

First Principles Calculations ◽

Electronic And Optical Properties

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Modeling of diameter-dependent Fe and Co ultrathin nanowires from first-principles calculations

The electronic and optical properties of Au decorated(1 01¯4) dolomite surface: A first principles calculations

First-principles study on structural, electronic and optical properties of perovskite solid solutions KB1−xMgxI3 (B = Ge, Sn) toward water splitting photocatalysis

Adsorption, sensing and optical properties of molecules on BC3 monolayer: First-principles calculations

Structural, Elastic, Electronic, Magnetic and Optical Properties of Spin Gapless Semiconducting Heusler Alloy Ti2FeSb Using First-Principles Calculations

First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

First-principles calculations of the electronic and optical properties of $$\text {WSe}_2/\text {Cd}_{0.9}\text {Zn}_{0.1}\text {Te}$$ van der Waals heterostructure

Electronic structure and optical properties of plutonium dioxide from first-principles calculations

Electronic Structure and Optical Properties of a Mn-Doped InSe/WSe2 van der Walls Heterostructure: First Principles Calculations

Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations

First-principles calculations to investigate structural, elastic, electronic and optical properties of lead-free perovskite derivatives Cs2SeX6 (X=Cl, Br, I)

Structural, electronics and optical properties of sodium based fluoroperovskites NaXF3 (X = Ca, Mg, Sr and Zn): First principles calculations