Browse
Submit Data
Databases
API
Help

Dataset Information

0 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Structural, mechanical, and electronic properties of Rh2B and RhB2: first-principles calculations.

ABSTRACT: The crystal structures of Rh2B and RhB2 at ambient pressure were explored by using the evolutionary methodology. A monoclinic P2₁/m structure of Rh2B was predicted and donated as Rh2B-I, which is energetically much superior to the previously experimentally proposed Pnma structure. At the pressure of about 39 GPa, the P2₁/m phase of Rh2B transforms to the C2/m phases. For RhB2, a new monoclinic P2₁/m phase was predicted, named as RhB2-II, it has the same structure type with Rh2B. Rh2B-I and RhB2-II are both mechanically and dynamically stable. They are potential low compressible materials. The analysis of electronic density of states and chemical bonding indicates that the formation of strong and directional covalent B-B and Rh-B bonds in these compounds contribute greatly to their stabilities and high incompressibility.

SUBMITTER: Chu B

PROVIDER: S-EPMC4485199 | biostudies-other | 2015

REPOSITORIES: biostudies-other

ACCESS DATA

Json Xml

Similar Datasets

A first principles investigation on the structural, mechanical, electronic, and catalytic properties of biphenylene.

Project description:Recently, a new two-dimensional allotrope of carbon (biphenylene) was experimentally synthesized. Using first-principles calculations, we systematically investigated the structural, mechanical, electronic, and HER properties of biphenylene. A large cohesive energy, absence of imaginary phonon frequencies, and an ultrahigh melting point up to 4500 K demonstrate its high stability. Biphenylene exhibits a maximum Young's modulus of 259.7 N/m, manifesting its robust mechanical performance. Furthermore, biphenylene was found to be metallic with a n-type Dirac cone, and it exhibited improved HER performance over that of graphene. Our findings suggest that biphenylene is a promising material with potential applications in many important fields, such as chemical catalysis.

| S-EPMC8463688 | biostudies-literature

Electronic and Optical Properties of Two-Dimensional Tellurene: From First-Principles Calculations.

Project description:Tellurene is a new-emerging two-dimensional anisotropic semiconductor, with fascinating electric and optical properties that differ dramatically from the bulk counterpart. In this work, the layer dependent electronic and optical properties of few-layer Tellurene has been calculated with the density functional theory (DFT). It shows that the band gap of the Tellurene changes from direct to indirect when layer number changes from monolayer (1 L) to few-layers (2 L-6 L) due to structural reconstruction. Tellurene also has an energy gap that can be tuned from 1.0 eV (1 L) to 0.3 eV (6 L). Furthermore, due to the interplay of spin-orbit coupling (SOC) and disappearance of inversion symmetry in odd-numbered layer structures resulting in the anisotropic SOC splitting, the decrease of the band gap with an increasing layer number is not monotonic but rather shows an odd-even quantum confinement effect. The optical results in Tellurene are layer dependent and different in E ? C and E || C directions. The correlations between the structure, the electronic and optical properties of the Tellurene have been identified. Despite the weak nature of interlayer forces in their structure, their electronic and optical properties are highly dependent on the number of layers and highly anisotropic. These results are essential in the realization of its full potential and recommended for experimental exploration.

| S-EPMC6722590 | biostudies-literature

Piezoelectric, Mechanical and Acoustic Properties of KNaNbOF₅ from First-Principles Calculations.

Project description:Recently, a noncentrosymmetric crystal, KNaNbOF₅, has attracted attention due to its potential to present piezoelectric properties. Although α- and β-KNaNbOF₅ are similar in their stoichiometries, their structural frameworks, and their synthetic routes, the two phases exhibit very different properties. This paper presents, from first-principles calculations, comparative studies of the structural, electronic, piezoelectric, and elastic properties of the α and the β phase of the material. Based on the Christoffel equation, the slowness surface of the acoustic waves is obtained to describe its acoustic prosperities. These results may benefit further applications of KNaNbOF₅.

| S-EPMC5458826 | biostudies-other

Structural, mechanical and electronic properties and hardness of ionic vanadium dihydrides under pressure from first-principles computations.

Project description:Based on a combination of the CALYPSO method for crystal structure prediction and first-principles calculations, we explore the crystal structures of VH2 under the pressure range of 0-300?GPa. The cubic Fm-3m phase with regular VH8 cubes is predicted to transform into orthorhombic Pnma structure with fascinating distorted VH9 tetrakaidecahedrons at 47.36?GPa. Both the Fm-3m phase at 0?GPa and the Pnma phase at 100?GPa are mechanically and dynamically stable, as verified with the calculations of elastic constants and phonon dispersions, respectively. Moreover, the calculated electronic band structure and density of states indicate both stable phases are metallic. Remarkably, the analyses of the Poisson's ratio, electron localization function (ELF) and Bader charge substantiate that both stable phases are ionic crystals on account of effective charges transferring from V atom to H. On the basis of the microscopic hardness model, the Fm-3m and Pnma crystals of VH2 are potentially incompressible and hard materials with the hardness values of 17.83 and 17.68?GPa, respectively.

| S-EPMC7264295 | biostudies-literature

Structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the quaternary Heusler compound FeCrRuSi: A first-principles study.

Project description:In this paper, we have investigated the structural, electronic, magnetic, half-metallic, mechanical, and thermodynamic properties of the equiatomic quaternary Heusler (EQH) compound FeCrRuSi using the density functional theory (DFT) and the quasi-harmonic Debye model. Our results reveal that FeCrRuSi is a half-metallic material (HMM) with a total magnetic moment of 2.0 μB in agreement with the well-known Slater-Pauling rule Mt = Zt - 24. Furthermore, the origin of the half-metallic band gap in FeCrRuSi is well studied through a schematic diagram of the possible d-d hybridization between Fe, Cr and Ru elements. The half-metallic behavior of FeCrRuSi can be maintained in a relatively wide range of variations of the lattice constant (5.5-5.8 Å) under uniform strain and the c/a ratio (0.96-1.05) under tetragonal distortion. The calculated phonon dispersion, cohesive and formation energies, and mechanical properties reveal that FeCrRuSi is stable with an EQH structure. Importantly, the compound of interest has been prepared and is found to exist in an EQH type structure with the presence of some B2 disorder. Moreover, the thermodynamic properties, such as the thermal expansion coefficient α, the heat capacity CV, the Grüneisen constant γ, and the Debye temperature ΘD are calculated.

| S-EPMC5701081 | biostudies-literature

First-Principles Studies on the Structural and Electronic Properties of As Clusters.

Project description:Based on the genetic algorithm (GA) incorporated with density functional theory (DFT) calculations, the structural and electronic properties of neutral and charged arsenic clusters Asn (n = 2?24) are investigated. The size-dependent physical properties of neutral clusters, such as the binding energy, HOMO-LUMO gap, and second difference of cluster energies, are discussed. The supercluster structures based on the As? unit and As? bridge are found to be dominant for the larger cluster Asn (n ? 8). Furthermore, the possible geometric structures of As28, As38, and As180 are predicted based on the growth pattern.

| S-EPMC6163391 | biostudies-literature

Effect of temperature on structural, dynamical, and electronic properties of Sc2Te3 from first-principles calculations.

Project description:The compounds Sc2Te3 and Sb2Te3 have the same crystal structure. Ge-Sb-Te alloys are also the most common prototype phase change memory (PCM) compounds in the GeTe-Sb2Te3 pseudo-binary combination. Recently, alloying Sc atoms into Sb2Te3 has enabled sub-nanosecond switching in large conventional phase-change random access memory (PCRAM) devices. However, prior study on the electronic structure and dynamic properties of the Sc2Te3 system is very limited. In this work, we investigate the effect of temperature on the structural, dynamic, and electronic properties of the Sc2Te3 compound through ab initio molecular dynamics simulations. We show that the distorted-octahedral clusters are connected by four-fold rings even at higher temperatures. Moreover, our results clearly illustrate a liquid-to-glass transition temperature, which is between approximately 773 K and 950 K. The effect of temperature changes on the electronic properties of the system manifests as a metal-to-semiconductor transition. The band gap obtained using the mBJLDA functional is twice the value obtained using the PBE functional. Our studies provide useful insight into the local structure and dynamic and electronic properties of the Sc2Te3 system at the atomic level. We hope that this work could stimulate more theoretical work on the development of cache-type phase-change memory and broaden its application in the field of PCM.

| S-EPMC9665046 | biostudies-literature

First-principles calculations of structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure.

Project description:The structural, electronic, magnetic and elastic properties of Mo2FeB2 under high pressure have been investigated with first-principles calculations. Furthermore, the thermal dynamic properties of Mo2FeB2 were also studied with the quasi-harmonic Debye model. The volume of Mo2FeB2 decreases with the increase in pressure. Using the analysis of the density of the states, atom population and Mulliken overlap population, it is observed that as the pressure increases, the B-B bonds are strengthened and the B-Mo covalency decreases. Moreover, for all pressures, Mo2FeB2 is detected in the anti-ferromagnetic phase and the magnetic moments decrease with the increase in pressure. The calculated bulk modulus, shear modulus, Young's modulus, Poisson's ratio and universal anisotropy index all increase with the increase in pressure. From thermal expansion coefficient analysis, it is found that Mo2FeB2 shows good volume invariance under high pressure and temperature. The examination of the dependence of heat capacity on the temperature and pressure shows that heat capacity is more sensitive to temperature than to pressure.

| S-EPMC6083659 | biostudies-literature

First-principles study of structural, elastic and electronic properties of naphyne and naphdiyne.

Project description:The structural, elastic and electronic properties of 2D naphyne and naphdiyne sheets, which consist of naphthyl rings and acetylenic linkages, are investigated using first-principles calculations. Both naphyne and naphdiyne belong to the orthorhombic lattice family and exhibit the Cmmm plane group. The structural stability of naphyne and naphdiyne are comparable to those of experimentally synthesized graphdiyne and graphtetrayne, respectively. The increase of acetylenic linkages provides naphdiyne with a larger pore size, a lower planar packing density and a lower in-plane stiffness than naphyne. Naphyne is found to be an indirect semiconductor with a band gap of 0.273 eV, while naphdiyne has no band gap and has a Dirac point. The band gaps of naphyne and naphdiyne are found to be modified by applied strain in the elastic range. These facts make naphyne and naphdiyne potential candidates for a wide variety of membrane separations and for fabrication of soft and strain-tunable nanoelectronic devices.

| S-EPMC9056910 | biostudies-literature

First-principles study on the structural and electronic properties of metallic HfH2 under pressure.

Project description:The crystal structures and properties of hafnium hydride under pressure are explored using the first-principles calculations based on density function theory. The material undergoes pressure-induced structural phase transition I4/mmm → Cmma → P21/m at 180 and 250 GPa, respectively, and all of these structures are metallic. The superconducting critical temperature Tc values of I4/mmm, Cmma, and P21/m are 47-193 mK, 5.99-8.16 K and 10.62-12.8 K at 1 atm, 180 and 260 GPa, respectively. Furthermore, the bonding nature of HfH2 is investigated with the help of the electron localization function, the difference charge density and Bader charge analyses, which show that HfH2 is classified as a ionic crystal with the charges transferring from Hf atom to H.

| S-EPMC4476111 | 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