Related papers: Electronic Correlation and Transport Properties of…
To efficiently capture the energy of the nuclear bond, advanced nuclear reactor concepts seek solid fuels that must withstand unprecedented temperature and radiation extremes. In these advanced fuels, thermal energy transport under…
Materials in which electrons occupy interstitial sites as anions are called electrides and exhibit unusual dimensionality-dependent electronic behavior. These properties make electrides attractive for catalysis, transparent conductors, and…
The impact of point defects on thermal transport in uranium nitride (UN) is investigated using a MLIP combined with Green-Kubo (GK) and normal mode analysis (NMA) methods over 300-1500 K. In pristine UN, temperature-dependent calculations…
The actinide elemental metals are scare, often toxic and radio active, causing challenges for both experiments and theory while offering fascinating physics. For practical purposes they are the prevalent building blocks for materials where…
The ionization energy theory is used to calculate the evolution of the resistivity and specific heat curves with respect to different doping elements in the recently discovered superconducting Pnictide materials. Subsequently, the…
Uranium and plutonium's 5f electrons are tenuously poised between strongly bonding with ligand spd-states and residing close to the nucleus. The unusual properties of these elements and their compounds (eg. the six different allotropes of…
We investigate quantum transport in aligned carbon nanotube (CNT) fibers fabricated via solution spinning, focusing on the roles of structural dimensionality and quantum interference effects. The fibers exhibit metallic behavior at high…
We propose an efficient approach for simultaneous prediction of thermal and electronic transport properties in complex materials. Firstly, a highly efficient machine-learned neuroevolution potential is trained using reference data from…
We adapt existing phonon heat transport methods to compute the phononic thermal conductance of metallic atomic contacts during a stretching process. Nonequilibrium molecular dynamics (NEMD) simulations are used to generate atomic…
Charge and heat transport through a single molecule tunnel-coupled to external normal electrodes have been studied. The molecule with sufficiently strong interaction between lectrons and vibrational internal degrees of freedom can be…
This thesis investigates the magnetic, spectral, and transport properties of strongly correlated electronic systems, with a primary focus on the Hubbard model and its extensions relevant for real materials. Within the dynamical mean-field…
Uranium 5f electrons often yield heavy-fermion behavior via Kondo screening. However, the pronounced bad-metallic transport of uranium mononitride (UN) defies an incoherent Kondo explanation. Using density-functional theory combined with…
The formation of donor-acceptor complexes (DACs) between the electron donor Dibenzotetrathiafulvalene (DBTTF) and the acceptor Hexaaza\-triphenylene\-hexacarbo\-nitrile (HATCN) results in a new phase with a distinctly different crystal…
Prior ultralow thermal conductivity materials are not suitable for thermoelectric applications due to the limited electronic transport in the materials. Here, we present a new class of ultralow thermal conductivity materials with…
Magnetic materials are crucial for manipulating electron spin and magnetic fields, enabling applications in data storage, spintronics, charge transport, and energy conversion, while also providing insight into fundamental quantum phenomena.…
Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be highly electrically conducting while simultaneously thermally insulating. This is fundamentally challenging since electrical and thermal conduction…
Atomic-sized lead (Pb) contacts are deposited and dissolved in an electrochemical environment, and their transport properties are measured. Due to the electrochemical fabrication process, we obtain mechanically unstrained contacts and…
Advanced supercapacitors have great potential to transform how we store and utilize energy, leading to more efficient and sustainable energy systems. This study reveals the structural features influencing the interfacial thermal transport…
Metallic transition-metal nitrides (TMNs) are promising conductive ceramics for many applications, whose thermal transport is of great importance in device design. It is found metallic TiN and HfN hold anomalous thermal transport behaviors…
The electron spin transport in condensed matter, Spintronics, is a subject of rapidly growing interest both scientifically and from the point of view of applications to modern and future electronics. In many cases the electron spin…