Special Issue "Modeling Transition-Metal Systems: Emerging Developments and Applications"
Deadline for manuscript submissions: closed (8 February 2021).
Interests: theory of condensed matter physics; density functional theory; beyond-DFT methods for correlated systems; model Hamiltonians and their numerical solutions; ab initio modeling of transition-metal compounds: ground-state (electronic, magnetic, structural, vibrational) properties and phase transitions; Li– and Na–ion batteries; minerals of the Earth interior; complex oxides; transition-metal-based molecular systems
Interests: density functional theory (DFT); DFT+U method for strongly correlated systems; DFT+U for phonons; phonons and electron–phonon interaction; superconducting DFT (SCDFT); molecular self-assembly on metallic and insulating surfaces; on-surface synthesis; nanostructured systems
Transition-metal compounds are at the core of several cutting-edge technologies, including, among others, the production, storage, and efficient use of energy, advanced electronics, sensing, actuation, and functionalization. The properties that make these systems appealing, both scientifically and technologically, often stem from the marked localization and strong correlation of d and f valence electrons that, promoting a strong interplay between conduction, magnetic, structural, and chemical properties of the materials, give rise to unconventional electronic ground states and exotic behaviors.
The ab initio modeling of realistic systems (in terms of complexity and size) is crucial to rationalize their behavior and to design novel materials with new/improved functionalities. This is still a challenging task, due to the overwhelming computational costs associated with an accurate description of the many-body electronic wavefunction, and the general difficulty of grasping the effects of electronic correlations through energy functionals of the electronic density.
This Special Issue aims to attract leading researchers in the field of ab initio modeling of strongly correlated materials. The main objectives are to review the beyond-DFT computational approaches used to model correlated materials and to discuss some of the most recent developments; to illustrate significant advances on the calculation of relevant properties for materials characterization and technological applications; and to discuss and clarify some of the most important aspects of the physics of these systems. Particular emphasis will be given to methodological and application-related investigations discussing:
- The effects of correlation on phase stability and vibrational properties;
- The interplay among crystal structure, magnetic orders, and conduction properties;
- Magnetism and electronic conduction in 2D transition-metal and rare-earth compounds;
- Strong correlation and photo-/electrochemical properties.
Dr. Matteo Cococcioni
Dr. Andrea Floris
Manuscript Submission Information
Manuscripts should be submitted online at www.mdpi.com by registering and logging in to this website. Once you are registered, click here to go to the submission form. Manuscripts can be submitted until the deadline. All papers will be peer-reviewed. Accepted papers will be published continuously in the journal (as soon as accepted) and will be listed together on the special issue website. Research articles, review articles as well as short communications are invited. For planned papers, a title and short abstract (about 100 words) can be sent to the Editorial Office for announcement on this website.
Submitted manuscripts should not have been published previously, nor be under consideration for publication elsewhere (except conference proceedings papers). All manuscripts are thoroughly refereed through a single-blind peer-review process. A guide for authors and other relevant information for submission of manuscripts is available on the Instructions for Authors page. Applied Sciences is an international peer-reviewed open access semimonthly journal published by MDPI.
Please visit the Instructions for Authors page before submitting a manuscript. The Article Processing Charge (APC) for publication in this open access journal is 2000 CHF (Swiss Francs). Submitted papers should be well formatted and use good English. Authors may use MDPI's English editing service prior to publication or during author revisions.
- Ab initio calculations
- DFT and beyond DFT methods
- Electronic correlations and degenerate ground states
- Electronic localization
- Phase stability and transitions
- Vibrational properties and electron-phonon interactions
- Conduction properties
- Metal to insulator (Mott) transitions
- Defect formation and reactivity