A theoretical investigation on Si<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" altimg="si1.gif" overflow="scroll"><mml:mrow><mml:msubsup><mml:mrow><mml:mtext>Mn</mml:mtext></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow><mml:mrow><mml:mo>+</mml:mo></mml:mrow></mml:msubsup></mml:mrow></mml:math> Clusters (n= 1–10): Geometry, stability, and magnetic properties

Thị, Nguyễn; Tùng, Nguyễn Thanh; Thuy, Phan Thi; Huệ, Nguyễn Thị; Cuong, Ngo Tuan

doi:10.1016/j.comptc.2017.08.012

Cited by 5 publications

(2 citation statements)

References 53 publications

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“…The low-lying isomers found for studied clusters have been reported in our previous study [21]. Herein the most stable structures of Si n Mn 2 + clusters with n = 5-9 are displayed in Fig.…”

Section: Resultssupporting

confidence: 74%

A THEORETICAL INVESTIGATION ON VIBRATIONAL INFRARED SPECTRA OF SinMn2+ ATOMIC CLUSTERS (n = 5-9)

Thi¹

2018

JST

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Comparison between measured vibrational infrared spectra and corresponding computed ones has been used as a powerful approach to assign the ground state geometry of isolated atomic clusters. Nevertheless, the coexistence of more than one stable isomers often makes the geometrical assignment practically more challenging especially for large-size and doped species. In this study, we report the vibrational infrared spectra of most stable SinMn2+ clusters (n=5–9) using density functional theory calculations. An attempt has been made to theoretically construct infrared spectra of the investigated clusters in case of more than one stable isomers coexisting. The finding results would serve as fringerprints for further structural identification of interested clusters.

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Section: Resultssupporting

confidence: 74%

A THEORETICAL INVESTIGATION ON VIBRATIONAL INFRARED SPECTRA OF SinMn2+ ATOMIC CLUSTERS (n = 5-9)

Thi¹

2018

JST

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“…TM silicides show exotic properties such as relatively low-temperature coefficient for electrical resistivity and good high-temperature stability with oxidation resistance [32][33][34][35]. Even a few recent computational works have also been found for TM silicides [36][37][38][39]. Amongst these, TM monosilicides have shown their potential for the applications in electronics, spintronics and thermoelectrics [40,41].…”

Section: Introductionmentioning

confidence: 99%

Effects of correlations and temperature on the electronic structures and related physical properties of FeSi and CoSi: a comprehensive study

Dutta

Pandey

2019

J. Phys.: Condens. Matter

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Here, we report detailed investigations of the temperature dependent (100–800 K) electronic structures of FeSi and CoSi by using a DFT+DMFT method where self-consistently calculated values of U and J are used. The calculated spectral functions are found to provide fairly good representation for the experimentally observed photoemission spectra for both the compounds. For FeSi, the density of states (DOS) closer to the Fermi level are found to increase with the increase in temperature up to 450 K and then they decrease, whereas, for CoSi DOS continuously decrease with an increase in temperature. The electronic states of FeSi are greatly influenced by electronic correlations while they are moderately influenced in CoSi. From momentum resolved spectral functions, the excitations have shown enhanced broadening with temperature rise in FeSi whereas an opposite behavior is observed in CoSi. In FeSi, the maximum effect of temperature on the lifetime of quasiparticles states is observed where it first decreases to 400 K and then increases, and finally becomes almost infinite at 800 K. The temperature dependent behavior of DOS and quasiparticle lifetime help us in understanding the experimentally observed electrical resistivity and Seebeck coefficient for these compounds. The calculated effective magnetic moment for Fe (∼2.5 , which is closer to the experimental value) is temperature independent. The electronic structures of these compounds are showing the existence of mixed configurations with and for FeSi and CoSi, respectively. Average electrons in the d orbitals are found as ∼6.5 and ∼7.7 for FeSi and CoSi, respectively, with charge fluctuations 0.9 are obtained for both materials. This suggests that both the compounds are lying in the intermediate coupling regime of electronic correlations.

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The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit

2020

Theor Chem Acc

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A theoretical investigation on SiMn2+ Clusters (n= 1–10): Geometry, stability, and magnetic properties

Cited by 5 publications

References 53 publications

A THEORETICAL INVESTIGATION ON VIBRATIONAL INFRARED SPECTRA OF SinMn2+ ATOMIC CLUSTERS (n = 5-9)

A THEORETICAL INVESTIGATION ON VIBRATIONAL INFRARED SPECTRA OF SinMn2+ ATOMIC CLUSTERS (n = 5-9)

Effects of correlations and temperature on the electronic structures and related physical properties of FeSi and CoSi: a comprehensive study

The aromatic fullerene-like silicon cage with 12 Si5 pentagons stabilized by a V3 unit

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