Browse
Submit Data
Databases
API
Help

Dataset Information

15 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Density of States for Warped Energy Bands.

ABSTRACT: Warping of energy bands can affect the density of states (DOS) in ways that can be large or subtle. Despite their potential for significant practical impacts on materials properties, these effects have not been rigorously demonstrated previously. Here we rectify this using an angular effective mass formalism that we have developed. To clarify the often confusing terminology in this field, "band warping" is precisely defined as pertaining to any multivariate energy function E(k) that does not admit a second-order differential at an isolated critical point in k-space, which we clearly distinguish from band non-parabolicity. We further describe band "corrugation" as a qualitative form of band warping that increasingly deviates from being twice differentiable at an isolated critical point. These features affect the density-of-states and other parameters ascribed to band warping in various ways. We demonstrate these effects, providing explicit calculations of DOS and their effective masses for warped energy dispersions originally derived by Kittel and others. Other physical and mathematical examples are provided to demonstrate fundamental distinctions that must be drawn between DOS contributions that originate from band warping and contributions that derive from band non-parabolicity. For some non-degenerate bands in thermoelectric materials, this may have profound consequences of practical interest.

SUBMITTER: Mecholsky NA

PROVIDER: S-EPMC4764916 | biostudies-literature |

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Similar Datasets

A metafluid with multistable density and internal energy states.

Project description:Investigating and tailoring the thermodynamic properties of different fluids is crucial to many fields. For example, the efficiency, operation range, and environmental safety of applications in energy and refrigeration cycles are highly affected by the properties of the respective available fluids. Here, we suggest combining gas, liquid and multistable elastic capsules to create an artificial fluid with a multitude of stable states. We study, theoretically and experimentally, the suspension's internal energy, equilibrium pressure-density relations, and their stability for both adiabatic and isothermal processes. We show that the elastic multistability of the capsules endows the fluid with multistable thermodynamic properties, including the ability of capturing and storing energy at standard atmospheric conditions, not found in naturally available fluids.

| S-EPMC8983681 | biostudies-literature

Selective trapping of hexagonally warped topological surface states in a triangular quantum corral.

Project description:The surface of a three-dimensional topological insulator (TI) hosts two-dimensional massless Dirac fermions (DFs), the gapless and spin-helical nature of which leads to their high transmission through surface defects or potential barriers. Here, we report the behaviors of topological surface states (TSS) in a triangular quantum corral (TQC) which, unlike a circular corral, is supposed to be totally transparent for DFs. By real-space mapping of the electronic structure of TQCs, both the trapping and detrapping behaviors of the TSS are observed. The selection rules are found to be governed by the geometry and spin texture of the constant energy contour of TSS upon the strong hexagonal warping in Bi2Te3. Our work indicates the extended nature of TSS and elucidates the selection rules of the trapping of TSS in the presence of a complicated surface state structure, giving insights into the effective engineering of DFs in TIs.

| S-EPMC6524977 | biostudies-literature

Machine learned features from density of states for accurate adsorption energy prediction.

Project description:Materials databases generated by high-throughput computational screening, typically using density functional theory (DFT), have become valuable resources for discovering new heterogeneous catalysts, though the computational cost associated with generating them presents a crucial roadblock. Hence there is a significant demand for developing descriptors or features, in lieu of DFT, to accurately predict catalytic properties, such as adsorption energies. Here, we demonstrate an approach to predict energies using a convolutional neural network-based machine learning model to automatically obtain key features from the electronic density of states (DOS). The model, DOSnet, is evaluated for a diverse set of adsorbates and surfaces, yielding a mean absolute error on the order of 0.1 eV. In addition, DOSnet can provide physically meaningful predictions and insights by predicting responses to external perturbations to the electronic structure without additional DFT calculations, paving the way for the accelerated discovery of materials and catalysts by exploration of the electronic space.

| S-EPMC7782579 | biostudies-literature

Tunable Topological Energy Bands in 2D Dialkali-Metal Monoxides.

Project description:2D materials with nontrivial energy bands are highly desirable for exploring various topological phases of matter, as low dimensionality opens unprecedented opportunities for manipulating the quantum states. Here, it is reported that monolayer (ML) dialkali-metal monoxides, in the well-known 2H-MoS2 type lattice, host multiple symmetry-protected topological phases with emergent fermions, which can be effectively tuned by strain engineering. Based on first-principles calculations, it is found that in the equilibrium state, ML Na2O is a 2D double Weyl semimetal, while ML K2O is a 2D pseudospin-1 metal. These exotic topological states exhibit a range of fascinating effects, including universal optical absorbance, super Klein tunneling, and super collimation effect. By introducing biaxial or uniaxial strain, a series of quantum phase transitions between 2D double Weyl semimetal, 2D Dirac semimetal, 2D pseudospin-1 metal, and semiconductor phases can be realized. The results suggest monolayer dialkali-metal monoxides as a promising platform to explore fascinating physical phenomena associated with novel 2D emergent fermions.

| S-EPMC7029633 | biostudies-literature

Strong field transient manipulation of electronic states and bands.

Project description:In the present review, laser fields are so strong that they become part of the electronic potential, and sometimes even dominate the Coulomb contribution. This manipulation of atomic potentials and of the associated states and bands finds fascinating applications in gases and solids, both in the bulk and at the surface. We present some recent spectacular examples obtained within the NCCR MUST in Switzerland.

| S-EPMC5739908 | biostudies-literature

Organic semiconductor density of states controls the energy level alignment at electrode interfaces.

Project description:Minimizing charge carrier injection barriers and extraction losses at interfaces between organic semiconductors and metallic electrodes is critical for optimizing the performance of organic (opto-) electronic devices. Here, we implement a detailed electrostatic model, capable of reproducing the alignment between the electrode Fermi energy and the transport states in the organic semiconductor both qualitatively and quantitatively. Covering the full phenomenological range of interfacial energy level alignment regimes within a single, consistent framework and continuously connecting the limiting cases described by previously proposed models allows us to resolve conflicting views in the literature. Our results highlight the density of states in the organic semiconductor as a key factor. Its shape and, in particular, the energy distribution of electronic states tailing into the fundamental gap is found to determine both the minimum value of practically achievable injection barriers as well as their spatial profile, ranging from abrupt interface dipoles to extended band-bending regions.

| S-EPMC4090715 | biostudies-literature

Energy density, portion size, and eating occasions: contributions to increased energy intake in the United States, 1977-2006.

Project description:BackgroundCompeting theories attempt to explain changes in total energy (TE) intake; however, a rigorous, comprehensive examination of these explanations has not been undertaken. Our objective was to examine the relative contribution of energy density (ED), portion size (PS), and the number of eating/drinking occasions (EOs) to changes in daily TE.Methods and findingsUsing cross-sectional nationally representative data from the Nationwide Food Consumption Survey (1977-78), Continuing Survey of Food Intakes of Individuals (1989-91), and National Health and Nutrition Examination Surveys (1994-98 and 2003-06) for adults (aged ?19 y), we mathematically decompose TE (kcal/d) to understand the relative contributions of each component-PS (grams/EO), ED (kcal/g/EO) and EO(number)-to changes in TE over time. There was an increase in TE intake (+570 kcal/d) and the number of daily EOs (+1.1) between 1977-78 and 2003-06. The average PS increased between 1977-78 and 1994-98, then dropped slightly between 1994-98 and 2003-06, while the average ED remained steady between 1977-78 and 1989-91, then declined slightly between 1989-91 and 1994-98. Estimates from the decomposition statistical models suggest that between 1977-78 and 1989-91, annualized changes in PS contributed nearly 15 kcal/d/y to increases in TE, while changes in EO accounted for just 4 kcal/d/y. Between 1994-98 and 2003-06 changes in EO accounted for 39 kcal/d/y of increase and changes in PS accounted for 1 kcal/d/y of decline in the annualized change in TE.ConclusionsWhile all three components have contributed to some extent to 30-y changes in TE, changes in EO and PS have accounted for most of the change. These findings suggest a new focus for efforts to reduce energy imbalances in US adults.

| S-EPMC3125292 | biostudies-literature

Magnetized fast isochoric laser heating for efficient creation of ultra-high-energy-density states.

Project description:Fast isochoric heating of a pre-compressed plasma core with a high-intensity short-pulse laser is an attractive and alternative approach to create ultra-high-energy-density states like those found in inertial confinement fusion (ICF) ignition sparks. Laser-produced relativistic electron beam (REB) deposits a part of kinetic energy in the core, and then the heated region becomes the hot spark to trigger the ignition. However, due to the inherent large angular spread of the produced REB, only a small portion of the REB collides with the core. Here, we demonstrate a factor-of-two enhancement of laser-to-core energy coupling with the magnetized fast isochoric heating. The method employs a magnetic field of hundreds of Tesla that is applied to the transport region from the REB generation zone to the core which results in guiding the REB along the magnetic field lines to the core. This scheme may provide more efficient energy coupling compared to the conventional ICF scheme.

| S-EPMC6158241 | biostudies-literature

Minimal-active-space multistate density functional theory for excitation energy involving local and charge transfer states.

Project description:Multistate density functional theory (MSDFT) employing a minimum active space (MAS) is presented to determine charge transfer (CT) and local excited states of bimolecular complexes. MSDFT is a hybrid wave function theory (WFT) and density functional theory, in which dynamic correlation is first incorporated in individual determinant configurations using a Kohn-Sham exchange-correlation functional. Then, nonorthogonal configuration-state interaction is performed to treat static correlation. Because molecular orbitals are optimized separately for each determinant by including Kohn-Sham dynamic correlation, a minimal number of configurations in the active space, essential to representing low-lying excited and CT states of interest, is sufficient to yield the adiabatic states. We found that the present MAS-MSDFT method provides a good description of covalent and CT excited states in comparison with experiments and high-level computational results. Because of the simplicity and interpretive capability through diabatic configuration weights, the method may be useful in dynamic simulations of CT and nonadiabatic processes.

| S-EPMC9881008 | biostudies-literature

Uncovering spin-orbit coupling-independent hidden spin polarization of energy bands in antiferromagnets.

Project description:Many textbook physical effects in crystals are enabled by some specific symmetries. In contrast to such 'apparent effects', 'hidden effect X' refers to the general condition where the nominal global system symmetry would disallow the effect X, whereas the symmetry of local sectors within the crystal would enable effect X. Known examples include the hidden Rashba and/or hidden Dresselhaus spin polarization that require spin-orbit coupling, but unlike their apparent counterparts are demonstrated to exist in non-magnetic systems even in inversion-symmetric crystals. Here, we discuss hidden spin polarization effect in collinear antiferromagnets without the requirement for spin-orbit coupling (SOC). Symmetry analysis suggests that antiferromagnets hosting such effect can be classified into six types depending on the global vs local symmetry. We identify which of the possible collinear antiferromagnetic compounds will harbor such hidden polarization and validate these symmetry enabling predictions with first-principles density functional calculations for several representative compounds. This will boost the theoretical and experimental efforts in finding new spin-polarized materials.

| S-EPMC10471643 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data