scholarly journals New insight into strong correlated states realised in a ferroelectric and paraelectric chalcogenide Sn2P2S6 crystal

RSC Advances ◽  
2017 ◽  
Vol 7 (44) ◽  
pp. 27770-27779 ◽  
Author(s):  
T. Babuka ◽  
K. Glukhov ◽  
Y. Vysochanskii ◽  
M. Makowska-Janusik
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
First Time ◽  
Insight Into

The electronic properties of both the ferro and paraelectric phases of the Sn2P2S6 chalcogenide crystal were investigated using first principles methods. The Hubbard correction of the Hamiltonian was applied for this material for the first time.

scholarly journals First-principles study of the structural, electronic, and elastic properties of Sc2SiX (X=C, N)

2021 ◽  
Vol 67 (3 May-Jun) ◽  
pp. 500
Author(s):  
M. Mebrek ◽  
M. Berber ◽  
B. Doumi ◽  
A. Mokaddem
Keyword(s):  
Electronic Properties ◽  
Elastic Constants ◽  
First Principles ◽  
Formation Energy ◽  
Elastic Anisotropy ◽  
Surface Characteristics ◽  
Hexagonal Structure ◽  
Main Factors ◽  
The Individual ◽  
First Time

Using ab-initio calculations, we studied the structural, elastic, and electronic properties of Sc2SiX compounds with, (X=C, N). The negative formation energy and the positive cohesive energy indicate that these compounds are energetically stable and can be synthesized in normal conditions. Sc2SiC and Sc2SiN compounds are mechanically stable, estimated by the individual elastic constants. Elastic constants and modulus increase when C is substituted by N. The elastic anisotropy in Sc2SiC is high compared to Sc2SiN. Both nanolaminates are fragile in nature. Sc2SiC is more conductive than Sc2SiN. The calculated electron band structures and the density of states imply that the chemical bond in two compounds is a combination of covalent, ionic, and metallic nature. The main factors governing the electronic properties are the hybrid states Sc- 3d, Si-3p, and C -2p and the bond (p-d) stabilizes the structure. Fermi's surface characteristics have been studied for the first time, which are changed when replacing N by C. Based on the estimate of the total energy, we conclude that the replacement of C by N will lead to a stabilization of the hexagonal structure and a decrease of the metallic support.

scholarly journals The geometrical structure and electronic properties of trivalent Ho3+ doped Y2O3 crystals: a first-principles study

RSC Advances ◽  
2020 ◽  
Vol 10 (48) ◽  
pp. 28674-28679
Author(s):  
Meng Ju ◽  
Lu Pan ◽  
Chuanzhao Zhang ◽  
Yuanyuan Jin ◽  
Mingmin Zhong ◽  
...  
Keyword(s):  
Electronic Properties ◽  
Ground State ◽  
First Principles ◽  
Geometrical Structure ◽  
Ground State Structure ◽  
State Structure ◽  
First Principles Study ◽  
First Time

Our study successfully identified the ground-state structure of Ho3+-doped Y2O3 crystal for the first time.

Re-Ingestion of Upstream Egress in a 1.5-Stage Gas Turbine Rig

2017 ◽  
Author(s):  
James A. Scobie ◽  
Fabian P. Hualca ◽  
Marios Patinios ◽  
Carl M. Sangan ◽  
J. Michael Owen ◽  
...  
Keyword(s):  
First Principles ◽  
Gas Turbines ◽  
Co2 Concentration ◽  
Test Facility ◽  
Operating Life ◽  
Annulus Flow ◽  
Purge Flow ◽  
First Time ◽  
Measured Mass ◽  
Insight Into

In gas turbines, rim seals are fitted at the periphery of stator and rotor discs to minimise the purge flow required to seal the wheel-space between the discs. Ingestion (or ingress) of hot mainstream gases through rim seals is a threat to the operating life and integrity of highly-stressed components, particularly in the first-stage turbine. Egress of sealing flow from the first-stage can be re-ingested in downstream stages. This paper presents experimental results using a 1.5-stage test facility designed to investigate ingress into the wheel-spaces upstream and downstream of a rotor disc. Re-ingestion was quantified using measurements of CO2 concentration, with seeding injected into the upstream and downstream sealing flows. Here a theoretical mixing model has been developed from first principles and validated by the experimental measurements. For the first time, a method to quantify the mass fraction of the fluid carried over from upstream egress into downstream ingress has been presented and measured; it was shown that this fraction increased as the downstream sealing flow rate increased. The upstream purge was shown to not significantly disturb the fluid dynamics but only partially mixes with the annulus flow near the downstream seal, with the ingested fluid emanating from the boundary layer on the blade platform. From the analogy between heat and mass transfer, the measured mass-concentration flux is equivalent to an enthalpy flux and this re-ingestion could significantly reduce the adverse effect of ingress in the downstream wheel-space. Radial traverses using a concentration probe in and around the rim seal clearances provide insight into the complex interaction between the egress, ingress and mainstream flows.

Effect of carbon content on the structure and electronic properties of silicon oxycarbide anodes for lithium-ion batteries: a first-principles study

2015 ◽  
Vol 3 (9) ◽  
pp. 5067-5071 ◽  
Author(s):  
Ningbo Liao ◽  
Beirong Zheng ◽  
Hongming Zhou ◽  
Wei Xue
Keyword(s):  
Carbon Content ◽  
Lithium Ion Batteries ◽  
Electronic Properties ◽  
Anode Material ◽  
First Principles ◽  
Lithium Ion ◽  
Silicon Oxycarbide ◽  
Li Ion Batteries ◽  
Li Ion ◽  
Insight Into

Silicon oxycarbide (SiCO) shows a three times larger lithium capacity than does graphite. This work provides an insight into the lithiation mechanism of SiCO as anode material for Li-ion batteries.

Structural and electronic properties of the PbCrO4 chrome yellow pigment and of its light sensitive sulfate-substituted compounds

RSC Advances ◽  
2016 ◽  
Vol 6 (43) ◽  
pp. 36336-36344 ◽  
Author(s):  
Anna Amat ◽  
Costanza Miliani ◽  
Simona Fantacci
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Yellow Pigment ◽  
Degradation Mechanisms ◽  
Structure Property ◽  
Chrome Yellow ◽  
Property Relations ◽  
Structural And Electronic Properties ◽  
Synthetic Pigments ◽  
Insight Into

Chrome Yellows (CY) are a family of synthetic pigments of formula (PbCr(1−x)SxO4) used by van Gogh. We investigate structure/property relations in CY by first-principles methods, providing insight into their possible degradation mechanisms.

Two-dimensional Janus Semiconductors BiTeCl and BiTeBr monolayers: A first-principles study of the tunable electronic properties via electric field and mechanical strain

2021 ◽  
Author(s):  
Asadollah Bafekry ◽  
Siavash Karbasizadeh ◽  
Catherine Stampfl ◽  
Mehrdad Faraji ◽  
Hoat Do Minh ◽  
...  
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Mechanical Strain ◽  
Two Dimensional ◽  
First Principles Study ◽  
First Time

Motivated by the recent successful synthesis of highly crystalline ultrathin BiTeCl and BiTeBr layered sheets [Debarati Hajra et al., ACS Nano 14, 15626 (2020)], herein for the first time, we...

Aleksey Peshkov as an editor of Samarskaya Gazeta

2020 ◽  
pp. 128-138
Author(s):  
A. S. Bik-Bulatov
Keyword(s):  
Local History ◽  
Organizational Skills ◽  
First Time ◽  
New Evidence ◽  
Insight Into ◽  
Shed Light

The article uses little known letters of M. Gorky, many of which were published for the first time in 1997, as well as findings of Samara-based experts in local history to shed light on the writer’s work as editor-in-chief of the Samarskaya Gazeta newspaper in 1895. The researcher introduces hitherto unstudied reminiscences of the journalist D. Linyov (Dalin) about this period, which reference a letter by Gorky, now lost. The paper details a newly discovered episode of Gorky’s professional biography as a journalist: it concerns his campaign against a Samara ‘she-wolf,’ the madam of a local brothel A. Neucheva. Linyov’s reminiscences turn out to be an important and interesting source, offering an insight into the daily grind of the young editor Gorky, providing new evidence of his excellent organizational skills, and describing his moral and social stance. The author presents his work in the context of a recently initiated broader discussion about the need to map out all Russian periodicals for the period until 1917, as well as all research devoted to individual publications.

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