相关论文: Electronic fitness function for screening semicond…
Graphene-derived nanomaterials are emerging as ideal candidates for postsilicon electronics. Elucidating the electronic interaction between an insulating substrate and few-layer graphene (FLG) films is crucial for device applications. Here,…
Electron-electron collisions lead to a T-square component in the electrical resistivity of Fermi liquids. The case of liquid $^3$He illustrates that the \textit{thermal} resitivity of a Fermi liquid has a T-square term, expressed in…
Functionally graded materials (FGMs) represent a promising class of advanced materials designed with tailored microstructures to achieve optimized mechanical, thermal, and functional properties across varying gradients. The strategic…
Efficient thermoelectric materials are highly desirable, and the quest for finding them has intensified as they could be promising alternatives to fossil energy sources. Here we present a general first-principles approach to predict, in…
(Scanning) transmission electron microscopy ((S)TEM) has significantly advanced materials science but faces challenges in correlating precise atomic structure information with the functional properties of devices due to its time-intensive…
The hyperfine interaction between the quadrupole moment of atomic nuclei and the electric field gradient (EFG) provides information on the electronic charge distribution close to a given atomic site. In ferroelectric materials, the loss of…
Organic semiconductors have attracted increasing interest as thermoelectric converters in recent years due to their intrinsically low thermal conductivity compared to inorganic materials. This boom has led to encouraging practical results,…
Thermoelectric materials can generate clean energy by transforming waste heat into electricity. The effectiveness of thermoelectric materials is measured by the dimensionless figure of merit, ZT. The quest for high ZT materials has drawn…
$\alpha$-RuCl$_3$ is considered to be the top candidate material for the experimental realization of the celebrated Kitaev model. It is however known that additional interactions beyond the Kitaev model trigger in $\alpha$-RuCl$_3$, a…
Normally, understanding the temperature dependent transport properties of strongly correlated electron systems remains challenging task due to complex electronic structure and its variations (around E$_{F}$) with temperature. Here, we…
The electronic transport properties of heavy-fermion systems were calculated based on a semiphenomenological approach to the lattice non-crossing approximation in the limit of infinite local correlations augmented by crystal-field effects.…
Low band gap thermoelectric materials suffer from bipolar effects at high temperatures, with increased electronic thermal conductivity and reduced Seebeck coefficient, leading to reduced power factor and low ZT figure of merit. In this work…
Half of wavefunction information is undetected by conventional transmission electron microscopy (CTEM) as only the intensity, and not the phase, of an image is recorded. Following successful applications of deep learning to optical hologram…
Using an accurate semi-analytic wavefunction for two electron atoms, we construct the external potential for varying strength of electron-electron (e-e) interaction. Using this potential we explicitly calculate the energy of their positive…
In the ongoing search for innovative thermoelectric (TE) materials with superior TE performance globally, we aim to investigate the possible use of half-Heusler alloy CoHfSi in TE applications. We analyzed the structure stability,…
In this paper we study the thermal effective behaviour for 3D multiphase composite material consisting of three isotropic phases which are the matrix, the inclusions and the coating media. For this purpose we use an accelerated FFT-based…
Half-Heusler phases have gained recently much interest as thermoelectric materials. Screening of possible systems was performed by ab-initio simulation using VASP-software. The energy-versus-Volume (E(V)) curves were calculated and…
Complex functional materials are characterized by intricate and competing bond orders, making them an excellent platform for evaluating the newly developed Strongly Constrained and Appropriately Normed (SCAN) density functional. In this…
The electronic friction-Langevin dynamics (EF-LD) offers a simplified framework for describing nonadiabatic effects at metal surfaces, particularly in electrochemical and molecular electronic applications. We investigate the electronic…
We compute the thermodynamic phase diagram of seventeen elemental metals with hexagonal close-packed (hcp), face-centered cubic (fcc), and body-centered cubic (bcc) crystal structures using finite-temperature density functional theory.…