Objective
Pressure is an important thermodynamic variable in order to understand the properties of the materials, even at room pressure, because it allows for a precise control over the interatomic distances and hence the atomic interactions. Moreover, the application of high pressure, many times in combination with high temperatures, allows the synthesis of new phases of materials with completely different properties to those from stable materials at room conditions. New phases of materials may be metastable at room conditions and thus lead to new technological advances.
Sesquichalcogenides (A2X3 stoichiometry) have been traditionally studied due to their many interesting applications at high pressure. These interesting properties, together with the search for miniaturization, which includes isolating layers to form 2D mono- or bi-layer systems, have motivated an increased interest to explore the properties of the A2X3 compounds in the nanosize regime as well. In this regime, quantum confinement effects could become dominant thus altering the structural, electronic and optical behaviour when compared with the bulk material. In this context, studies of the properties of many bulk and nanocrystalline sesquichalcogenides are still required since their high pressure and high temperature phases have not yet been fully explored.
Thus, the goal of this project is to study, from a theoretical perspective by employing ab-initio calculations, the structural, vibrational, elastic, and electronic properties of sesquichalcogenides under extreme conditions of high pressure and temperature and predict stable and metastable phases of these materials under these extreme conditions. The proposed work will complement experimental studies and will provide basic understanding of the physical-chemical properties of these materials, which will be important for respective implementation in technological devices.
Keywords
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Project’s keywords as indicated by the project coordinator. Not to be confused with the EuroSciVoc taxonomy (Fields of science)
Programme(s)
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
Multi-annual funding programmes that define the EU’s priorities for research and innovation.
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H2020-EU.1.3. - EXCELLENT SCIENCE - Marie Skłodowska-Curie Actions
MAIN PROGRAMME
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H2020-EU.1.3.2. - Nurturing excellence by means of cross-border and cross-sector mobility
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Topic(s)
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Calls for proposals are divided into topics. A topic defines a specific subject or area for which applicants can submit proposals. The description of a topic comprises its specific scope and the expected impact of the funded project.
Funding Scheme
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
Funding scheme (or “Type of Action”) inside a programme with common features. It specifies: the scope of what is funded; the reimbursement rate; specific evaluation criteria to qualify for funding; and the use of simplified forms of costs like lump sums.
MSCA-IF - Marie Skłodowska-Curie Individual Fellowships (IF)
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Call for proposal
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
Procedure for inviting applicants to submit project proposals, with the aim of receiving EU funding.
(opens in new window) H2020-MSCA-IF-2017
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Net EU financial contribution. The sum of money that the participant receives, deducted by the EU contribution to its linked third party. It considers the distribution of the EU financial contribution between direct beneficiaries of the project and other types of participants, like third-party participants.
46022 VALENCIA
Spain
The total costs incurred by this organisation to participate in the project, including direct and indirect costs. This amount is a subset of the overall project budget.