Results 21 to 30 of about 1,130,237 (294)
Theoretical Study on Thermoelectric Properties and Doping Regulation of Mg3X2 (X = As, Sb, Bi)
Metals, 2021 For searching both high-performances and better fits for near-room temperature thermoelectric materials, we here carried out a theoretical study on thermoelectric properties and doping regulation of Mg3X2 (X = As, Sb, Bi) by the combined method of first ...
Xiaofang Wang +3 more
doaj +1 more source
First Principles Calculation of Anomalous Hall Conductivity in Ferromagnetic bcc Fe [PDF]
, 2003 We perform a first principles calculation of the anomalous Hall effect in ferromagnetic bcc Fe. Our theory identifies an intrinsic contribution to the anomalous Hall conductivity and relates it to the k-space Berry phase of occupied Bloch states.
A. H. MacDonald +15 more
core +4 more sources
Crystals, 2023 Doping is an important method to modulate the physical and chemical properties of two-dimensional materials. By substitutional doping, different group IV–VI atoms are doped in GeSe monolayers to compose the doped models, of which the effects are ...
Hao Ni +6 more
doaj +1 more source
First-principles investigation of transient current of molecular devices by using complex absorbing potential [PDF]
, 2013 Based on the non-equilibrium Green's function (NEGF) coupled with density function theory (DFT), namely, NEGF-DFT quantum transport theory, we propose an efficient formalism to calculate the transient current of molecular devices under a step-like pulse ...
Chen, J., Wang, J., Zhang, L.
core +2 more sources
First-principles calculations for topological quantum materials [PDF]
Nature Reviews Physics, 2021 26 pages, 7 ...
Jiewen Xiao, Binghai Yan
openaire +2 more sources
Novel time-saving first-principles calculation method for electron-transport properties [PDF]
, 2010 We present a time-saving simulator within the framework of the density functional theory to calculate the transport properties of electrons through nanostructures suspended between semi-infinite electrodes.
K. Hirose +4 more
core +3 more sources
Crystals, 2018 Transferable, low-stress gallium nitride grown on graphene for flexible lighting or display applications may enable next-generation optoelectronic devices. However, the growth of gallium nitride on graphene is challenging.
Han Yan +4 more
doaj +1 more source
Optimized Methodology for the Calculation of Electrostriction from First‐Principles [PDF]
Small, 2021 AbstractIn this work a new method for the calculation of the electrostrictive properties of materials using density functional theory is presented. The method relies on the thermodynamical equivalence, in a dielectric, of the quadratic mechanical responses (stress or strain) to applied electric stimulus (electric or polarization fields) to the strain ...
Daniel S. P. Tanner +2 more
openaire +3 more sources
First principles calculation of Manganese based half Heusler compounds
East European Journal of Physics, 2020 The Half-Heusler compounds exhibit a diverse range of tuneable properties including half-metallic ferromagnetism topological insulator, solar cells and thermoelectric converters.
Lalit Mohan +4 more
doaj +1 more source
Elastic Properties of CaSiO3 Perovskite from ab initio Molecular Dynamics
Entropy, 2013 Ab initio molecular dynamics simulations were performed to investigate the elasticity of cubic CaSiO3 perovskite at high pressure and temperature. All three independent elastic constants for cubic CaSiO3 perovskite, C11, C12, and C44, were calculated ...
Shigeaki Ono
doaj +1 more source