Towards a deeper understanding of physical and chemical properties of Ag2Hg□I4 and Cu2Hg□I4 defective crystals, from first principles calculations

2014 ◽  
Vol 27 ◽  
pp. 433-445 ◽  
Author(s):  
M. Dahmani ◽  
Tarik Ouahrani ◽  
M. Mebrouki ◽  
A.H. Reshak
Keyword(s):  
First Principles ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
First Principles Calculations ◽  
Physical And Chemical ◽  
Defective Crystals ◽  
And Chemical Properties

scholarly journals An emerging Janus MoSeTe material for potential applications in optoelectronic devices

2019 ◽  
Vol 7 (39) ◽  
pp. 12312-12320 ◽  
Author(s):  
Xiaoyong Yang ◽  
Deobrat Singh ◽  
Zhitong Xu ◽  
Ziwei Wang ◽  
Rajeev Ahuja
Keyword(s):  
First Principles ◽  
Transition Metal Dichalcogenides ◽  
Chemical Properties ◽  
Detailed Comparison ◽  
Physical And Chemical Properties ◽  
First Principles Calculations ◽  
Potential Applications ◽  
Metal Dichalcogenides ◽  
Physical And Chemical ◽  
And Chemical Properties

Motivated by the extraordinary physical and chemical properties of Janus transition-metal dichalcogenides (TMDs) due to the change of the crystal field originating from their asymmetry structures, the electronic and optical properties of the MoSeTe monolayer in 2H and 1T phases are systematically studied by first-principles calculations, and a detailed comparison with the parental MoSe2 and MoTe2 monolayer is made.

scholarly journals Singular analysis and coupled cluster theory

2015 ◽  
Vol 17 (47) ◽  
pp. 31530-31541 ◽  
Author(s):  
Heinz-Jürgen Flad ◽  
Gohar Harutyunyan ◽  
Bert-Wolfgang Schulze
Keyword(s):  
Electronic Structure ◽  
First Principles ◽  
Chemical Properties ◽  
Coupled Cluster ◽  
Physical And Chemical Properties ◽  
Coupled Cluster Theory ◽  
Primary Motivation ◽  
Singular Analysis ◽  
Physical And Chemical ◽  
And Chemical Properties

The primary motivation for systematic bases in first principles electronic structure simulations is to derive physical and chemical properties of molecules and solids with predetermined accuracy. This requires, however, a detailed asymptotic analysis of singularities.

Tailoring the physical and chemical properties of Sn1−xCoxO2 nanoparticles: an experimental and theoretical approach

2020 ◽  
Vol 22 (6) ◽  
pp. 3702-3714 ◽  
Author(s):  
F. F. H. Aragón ◽  
L. Villegas-Lelovsky ◽  
L. Cabral ◽  
M. P. Lima ◽  
J. C. R. Aquino ◽  
...  
Keyword(s):  
First Principles ◽  
Diluted Magnetic Semiconductors ◽  
Magnetic Semiconductors ◽  
Chemical Properties ◽  
Physical And Chemical Properties ◽  
Cobalt Doping ◽  
Nanoparticle System ◽  
Diluted Magnetic ◽  
Physical And Chemical ◽  
And Chemical Properties

In this work, we present a coupled experimental and theoretical first-principles investigation on one of the more promising oxide-diluted magnetic semiconductors, the Sn1−xCoxO2 nanoparticle system, in order to see the effect of cobalt doping on the physical and chemical properties.

First principles study of the Mn-doping effect on the physical and chemical properties of mullite-family Al2SiO5

2017 ◽  
Vol 19 (36) ◽  
pp. 24991-25001 ◽  
Author(s):  
Qingbo Wang ◽  
Chaoping Liang ◽  
Yongping Zheng ◽  
Nickolas Ashburn ◽  
Young Jun Oh ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Chemical Properties ◽  
Cost Effective ◽  
Industrial Applications ◽  
Physical And Chemical Properties ◽  
Common Strategy ◽  
Earth Abundant ◽  
Physical And Chemical ◽  
And Chemical Properties

Transition metal (TM) modification is a common strategy for converting an earth-abundant mineral into a cost-effective catalyst for industrial applications.

Statistical criteria of stellar population types

1966 ◽  
Vol 24 ◽  
pp. 101-110
Author(s):  
W. Iwanowska
Keyword(s):  
Stellar Population ◽  
Chemical Properties ◽  
Spectrophotometric Study ◽  
Physical And Chemical Properties ◽  
Population Type ◽  
The Galaxy ◽  
Distribution Parameters ◽  
Physical And Chemical ◽  
Statistical Criteria ◽  
And Chemical Properties

In connection with the spectrophotometric study of population-type characteristics of various kinds of stars, a statistical analysis of kinematical and distribution parameters of the same stars is performed at the Toruń Observatory. This has a twofold purpose: first, to provide a practical guide in selecting stars for observing programmes, second, to contribute to the understanding of relations existing between the physical and chemical properties of stars and their kinematics and distribution in the Galaxy.

Response of corn (Zea mays L.) to various organic-based fertilizers in marginal upland of Sta. Rita, Samar

2017 ◽  
pp. 31-43
Author(s):  
Berta Ratilla ◽  
Loreme Cagande ◽  
Othello Capuno
Keyword(s):  
Block Design ◽  
Management Strategies ◽  
Chemical Properties ◽  
Organic Fertilizers ◽  
Growth And Yield ◽  
Physical And Chemical Properties ◽  
Total N ◽  
Randomized Complete Block Design ◽  
Physical And Chemical ◽  
And Chemical Properties

Organic farming is one of the management strategies that improve productivity of marginal uplands. The study aimed to: (1) evaluate effects of various organic-based fertilizers on the growth and yield of corn; (2) determine the appropriate combination for optimum yield; and (3) assess changes on the soil physical and chemical properties. Experiment was laid out in Randomized Complete Block Design, with 3 replications and 7 treatments, namely; T0=(0-0-0); T1=1t ha-1 Evans + 45-30-30kg N, P2O5, K2O ha-1; T2=t ha-1 Wellgrow + 45-30-30kg N, P2O5, K2O ha-1; T3=15t ha-1 chicken dung; T4=10t ha-1 chicken dung + 45-30-30kg N, P2O5, K2O ha-1; T5=15t ha-1 Vermicast; and T6=10t ha-1 Vermicast + 45-30-30kg N, P2O5, K2O ha-1. Application of organic-based fertilizers with or without inorganic fertilizers promoted growth of corn than the control. But due to high infestation of corn silk beetle(Monolepta bifasciata Horns), its grain yield was greatly affected. In the second cropping, except for Evans, any of these fertilizers applied alone or combined with 45-30-30kg N, P2O5, K2O ha-1 appeared appropriate in increasing corn earyield. Soil physical and chemical properties changed with addition of organic fertilizers. While bulk density decreased irrespective of treatments, pH, total N, available P and exchangeable K generally increased more with chicken dung application.

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