scholarly journals Understanding the role of exchange and correlations in complex oxides under strain and oxide heterostructures

2020 ◽  
Vol 34 (23) ◽  
pp. 2030006
Author(s):  
Hrishit Banerjee

The study of complex oxides and oxide heterostructures has dominated the field of experimental and theoretical condensed matter research for the better part of the last few decades. Powerful experimental techniques such as molecular beam epitaxy and pulsed laser deposition have made fabrication of oxide heterostructures with atomically sharp interfaces possible, whereas more and more sophisticated handling of exchange and correlations within first principles methods including density functional theory (DFT) supplemented with Hubbard U corrections and hybrid functionals, and beyond DFT techniques such as dynamical mean field theory (DMFT) have made understanding of such correlated oxides and oxide interfaces easier. The emergence of the high-mobility two-dimensional electron gas with fascinating properties such as giant photoconductance, large negative magnetoresistance, superconductivity, ferromagnetism, and the mysterious coexistence of the latter two have indeed caught the attention of condensed matter community at large. Similarly, strain tuning of oxides have generated considerable interest particularly after the recent discovery of piezoelectric methods of strain generation. Theoretical understanding and prediction of the possible exotic phases emerging in such complex oxides both under strain and in heterostructures will eventually lead to better design of device applications in this new emerging field of oxide electronics, along with possible discovery of exotic physics in condensed matter systems, which may be of wider significance! In this review, we briefly look at theoretical studies of novel phenomena in oxides under strain and oxide heterostructure, and try to understand the role of exchange and particularly correlation in giving rise to such exotic electronic states. This review though primarily focuses on the theoretical aspects on understanding the different mechanism of the phenomena of emergence of exotic phases, does provide a unique overview of the experimental literature as well, accompanied by the theoretical understanding such that relevant device applications can be envisaged.

Author(s):  
Luis Craco ◽  
Stefano Leoni

Abstract Using density functional dynamical mean-field theory, we show how correlation effects lead to pseudogap and Kondo-quasiparticle features in the electronic structure of pure and doped KFe2Se2 superconductor. Therein, correlation- and doping-induced orbital differentiation are linked to the emergence of an incoherent-coherent crossover in the normal state of KFe2Se2 superconductor. This crossover explains the puzzling temperature and doping dependent evolution of resistivity and Hall coefficient, seen in experiments of alkali-metal intercalated iron-selenide superconductors. Our microscopic description emphasises the role of incoherent and coherent electronic excitations towards unconventional transport responses of strange, bad-metals.


MRS Bulletin ◽  
2010 ◽  
Vol 35 (11) ◽  
pp. 883-888 ◽  
Author(s):  
Per Söderlind ◽  
G. Kotliar ◽  
K. Haule ◽  
P. M. Oppeneer ◽  
D. Guillaumont

In spite of being rare, actinide elements provide the building blocks for many fascinating condensed-matter systems, both from an experimental and theoretical perspective. Experimental observations of actinide materials are difficult because of rarity, toxicity, radioactivity, and even safety and security. Theory, on the other hand, has its own challenges. Complex crystal and electronic structures are often encountered in actinide materials, as well as pronounced electron correlation effects. Consequently, theoretical modeling of actinide materials and their 5f electronic states is very difficult. Here, we review recent theoretical efforts to describe and sometimes predict the behavior of actinide materials and complexes, such as phase stability including density functional theory (DFT), DFT in conjunction with an additional Coulomb repulsion U (DFT+U), and DFT in combination with dynamical mean-field theory (DFT+DMFT).


2018 ◽  
Vol 1 (1) ◽  
pp. 45
Author(s):  
Idris Juma Al-Busaidi ◽  
Ashanul Haque ◽  
Muhammad S. Khan

Band-gap (Eg) of a material is an important criterion for application in opto-electronic (O-E) devices.1,2 Both low- and high Eg materials are useful and being synthesized by chemists via core structure modification, functional group variation and metal incorporation.3,4 We present herein computational study on the impact of incorporation of a Re(I) side-chain in 2,2’-bipyridine based Pt(II) di-ynes and poly-ynes. The density functional theory (DFT) calculation shows that the incorporation Cl(CO)3Re(I) as pendant functionality in 2,2’-bipyridine-based main-chain Pt(II) di- ynes and poly-ynes significantly reduce the Eg of the materials. Furthermore, to assess the role of positional isomerism, we compare the electronic structure and properties of 5,5’-and 6,6’- disubstituted 2,2’-bipyridine incorporated homo- and hetero-bimetallic diynes and poly-ynes . We find that the coordination of ReCO3 Cl moiety to Pt(II) di-yne introduces new Re(I)-localized highest occupied molecular orbital (HOMO) and the lowers the Eg by around 0.7 eV. Furthermore, our experimental results reveal that 5,5’-disubstituted 2,2’-bipyridine-based hetero-bimetallic di- ynes and polyynes are better materials for future O-E device applications.


2019 ◽  
Vol 10 (1) ◽  
pp. 85-106 ◽  
Author(s):  
Tilman Enss ◽  
Joseph H. Thywissen

We review recent advances in experimental and theoretical understanding of spin transport in strongly interacting Fermi gases. The central new phenomenon is the observation of a lower bound on the (bare) spin diffusivity in the strongly interacting regime. Transport bounds are of broad interest for the condensed matter community, with a conceptual similarity to observed bounds in shear viscosity and charge conductivity. We discuss the formalism of spin hydrodynamics, how dynamics are parameterized by transport coefficients, the effect of confinement, the role of scale invariance, the quasiparticle picture, and quantum critical transport. We conclude by highlighting open questions, such as precise theoretical bounds, relevance to other phases of matter, and extensions to lattice systems.


2020 ◽  
Vol 19 (12) ◽  
pp. 2225-2252
Author(s):  
E.V. Popov ◽  
V.L. Simonova ◽  
O.V. Komarova ◽  
S.S. Kaigorodova

Subject. The emergence of new ways of interaction between sellers and buyers, the formation of new sales channels and product promotion based on the use of digital economy tools is at the heart of improving the business processes. Social networks became a tool for development; their rapid growth necessitates theoretical understanding and identification of potential application in enterprise's business process digitalization. Objectives. We explore the role of social media in the digitalization of business processes, systematize the impact of social networks on business processes of enterprises in the digital economy. Methods. The theoretical and methodological analysis of social networks as a tool for digitalization of company's business processes rests on the content analysis of domestic and foreign scientific studies, comparison, generalization and systematization. Results. We highlight the key effects of the impact of social networks on the business processes of the company; show that the digitalization of business processes should be considered in the context of a value-based approach, aimed at creating a value through the algorithmization of company operations. We determine that social networks are one of the most important tools for digitalization of company's business processes, as they have a high organizational and management potential. We also systematize the effects of social media on company's business processes. Conclusions. We present theoretical provisions of the impact of social networks on business processes of enterprises, which will enable to model and organize ideas about the development of digital ecosystems and the formation of business models.


2017 ◽  
Vol 14 (1) ◽  
pp. 156-173
Author(s):  
Vikram Singh

This  article  attempts to  analyse  the  process  of  sustainable  livelihood  through skill development and its conceptual and theoretical understanding in India with reference to rural youth. In India skill development is demanded for economic growth and inclusive development; hence the rural population cannot be overlooked. Employable skills alone have not been able to generate sufficient employment among rural youth or address/promote well-being and sustainable livelihood. Various frameworks associated with skill development leave scope for reforms to strengthen the implementation of various policy shifts in respect of rural development and government/non-government organisations. The process of skill development for rural youth through the establishment of institutions, launch of policy/programmes and their linkages with micro-finance are considered, as the distinctive nature and features of micro-finance in relation to the forces of societal structure, social relationships, and social interactions leading towards collective interests and norms that shape the lives of rural youth. Lastly, analysis is done and conclusions drawn on the basis of discussion.


2020 ◽  
Author(s):  
Tulin Okbinoglu ◽  
Pierre Kennepohl

Molecules containing sulfur-nitrogen bonds, like sulfonamides, have long been of interest due to their many uses and chemical properties. Understanding the factors that cause sulfonamide reactivity is important, yet their continues to be controversy regarding the relevance of S-N π bonding in describing these species. In this paper, we use sulfur K-edge x-ray absorption spectroscopy (XAS) in conjunction with density functional theory (DFT) to explore the role of S<sub>3p</sub> contributions to π-bonding in sulfonamides, sulfinamides and sulfenamides. We explore the nature of electron distribution of the sulfur atom and its nearest neighbors and extend the scope to explore the effects on rotational barriers along the sulfur-nitrogen axis. The experimental XAS data together with TD-DFT calculations confirm that sulfonamides, and the other sulfinated amides in this series, have essentially no S-N π bonding involving S<sub>3p</sub> contributions and that electron repulsion and is the dominant force that affect rotational barriers.


2019 ◽  
Vol 20 (14) ◽  
pp. 1474-1485 ◽  
Author(s):  
Eyaldeva C. Vijayakumar ◽  
Lokesh Kumar Bhatt ◽  
Kedar S. Prabhavalkar

High mobility group box-1 (HMGB1) mainly belongs to the non-histone DNA-binding protein. It has been studied as a nuclear protein that is present in eukaryotic cells. From the HMG family, HMGB1 protein has been focused particularly for its pivotal role in several pathologies. HMGB-1 is considered as an essential facilitator in diseases such as sepsis, collagen disease, atherosclerosis, cancers, arthritis, acute lung injury, epilepsy, myocardial infarction, and local and systemic inflammation. Modulation of HMGB1 levels in the human body provides a way in the management of these diseases. Various strategies, such as HMGB1-receptor antagonists, inhibitors of its signalling pathway, antibodies, RNA inhibitors, vagus nerve stimulation etc. have been used to inhibit expression, release or activity of HMGB1. This review encompasses the role of HMGB1 in various pathologies and discusses its therapeutic potential in these pathologies.


2020 ◽  
Vol 10 (2) ◽  
pp. 168-176
Author(s):  
Krishnasamy Gopinath ◽  
Nagarajan Subbiah ◽  
Muthusamy Karthikeyan

Background: Syzygium densiflorum Wall. ex Wight & Arn (Myrtaceae) has been traditionally used by the local tribes of the Nilgiris, Tamil Nadu, India, for the treatment of diabetes. Objective: This study aimed to isolate the major phytoconstituents from the S. densiflorum fruits and to perform computational studies for chemical reactivity and biological activity of the isolated compound. Materials and Methods: Two different compounds were isolated from ethanolic extract of S. densiflorum fruits and purified using HPLC. The structures of the compounds were elucidated on the basis of their 1H NMR, 13C NMR, 1H-1H COSY, HMBC, HRESIMS, and FT-IR data. Further, the chemical reactivity of the compounds was analyzed by density functional theory calculations and its therapeutic role in diabetic management was examined by comparing the structure of isolated compounds with previously reported bioactive compounds. Results: Of the two compounds ((6,6 & 1-kestopentaose (1) and 6-(hydroxymethyl)-3-[3,4,5- trihydroxy- 6-[(3,4,5-trihydroxyoxan-2-yl)oxymethyl]oxan-2-yl]oxyoxane-2,4,5-triol)(2)). β-glucosidase, β-galactosidase, α-glucosidase and β-amylase inhibition activity of the compounds were predicted by structure activity relationship. Conclusion: Structure-activity relationship analysis was performed to predict the therapeutic role of isolated compounds. These computational studies may be performed to minimize the efforts to determine the therapeutic role of natural compounds.


Author(s):  
Vikram Singh

The present paper attempts to analyze the process of sustainable livelihood through skill development and its conceptual and theoretical understanding in India with reference to rural youth. In India skill development is demanded for economic growth and inclusive development, hence rural population cannot be overlooked. It also tries to highlight that employable skills alone have not been able to sufficiently generate employment among rural youth despite it wont address/promote the well-being process and sustainable livelihood. It is also based on the assumption that various frameworks associated with skill development leave scope for reforms as the gaps prevails that weaken implementation addressed by various policy shift in rural development paradigm and government/non-government organizations. The paper also aspires to look into the process of skill development towards rural youth through establishments of institutions, launch of policy/programmes and their linkages with micro-finance. It also look into the distinctive nature/features of micro-finance against the dominant forces of societal structure, social relationships, social interactions leading towards collective interests and norms that shape the quality and quantity of lives of individuals. Lastly analysis and conclusion have been made on the basis of discussion.


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