相关论文: Three-dimensional carbon Archimedean lattices for …

We present the first implementation and applications of non-Dyson algebraic diagrammatic construction theory for charged excitations in three-dimensional periodic solids (EA/IP-ADC). The EA/IP-ADC approach has a computational cost similar…

In this paper we report a detailed analysis of the temperature-dependent optical properties of epitaxially grown cadmium arsenide (Cd$_3$As$_2$), a newly discovered three-dimensional Dirac semimetal. Dynamic Fermi level tuning -- instigated…

First-principles calculations were carried out to provide a chemical basis for proposed structures associated with the recently reported room-temperature superconductivity in a carbonaceous sulfur hydride material under pressure.…

Two mechanisms of changes from 2D to 3D (D = dimensionality) involving 2D C(sp2) trigonal paving to C(sp3) tetrahedral stacking are proposed through puckering of the 2D layers on one hand and interlayer insertion of extra C on the other…

We present a novel transparent conductive support structure for two-dimensional (2D) materials that provides an electronically passive 2D/3D interface while also enabling facile interfacial charge transport. This structure, which comprises…

Lately, the three-dimensional (3D) Dirac semimetal, which possesses 3D linear dispersion in electronic structure as a bulk analogue of graphene, has generated widespread interests in both material science and condensed matter physics. Very…

First-principles calculations are performed to study the structural and optoelectronic properties of the newly synthesized nonisovalent and lattice-matched (Si2)0.6(AlP)0.4 alloy [T. Watkins et al., J. Am. Chem. Soc. 2011, 133, 16212.] We…

We study alpha, beta, and gamma graphyne, a class of graphene allotropes with carbon triple bonds, using a first-principles density-functional method and tight-binding calculation. We find that graphyne has versatile Dirac cones and it is…

Black body materials prove promising candidates to meet future energy demands as they are able to harvest energy from the total bandwidth of solar radiation. Here, we report on high absorption (> 98 %) near-black body-like structures…

The stability and electronic structure of a single monatomic Al wire has been studied using the ab initio pseudopotential method. The Al wire undergoes two structural rearrangements under compression, i.e., zigzag configurations at angles…

Atomic layer deposition (ALD) is a key technique for the continued scaling of semiconductor devices, which increasingly relies on reproducible and scalable processes for interface manipulation of 3D structured surfaces on the atomic scale.…

A 2D electron gas system in an oxide heterostructure serves as an important playground for novel phenomena. Here, we show that, by using fractional delta-doping to control the interface's composition in LaxSr1-xTiO3/SrTiO3 artificial oxide…

Solid state physics and quantum electrodynamics with its ultra-relativistic (massless) particles meet, to their mutual beneit, in the electronic properties of one-dimensional carbon nanotubes as well as two-dimensional graphene or surfaces…

Two-dimensional polyaniline with a C3N stoichiometry, is a newly fabricated material that has expected to possess fascinating electronic, thermal, mechanical and chemical properties . The possibility of further tuning the C3N properties…

Due to the success achieved by graphene, several 2D carbon-based allotropes were theoretically predicted and experimentally synthesized. We used density functional theory and reactive molecular dynamics simulations to investigate the…

Three dimensional (3D) Dirac semimetals are 3D analogue of graphene, which display Dirac points with linear dispersion in k-space, stabilized by crystal symmetry. Cd3As2 and Na3Bi were predicted to be 3D Dirac semimetals and were…

Chemical interaction and changes in local electronic structure of Cr, Fe, Co, Ni and Cu transition metals (TMs) upon formation of an $Al_{8}Co_{17}Cr_{17}Cu_{8}Fe_{17}Ni_{33}$ compositionally complex alloy (CCA) have been studied by X-ray…

We predicted that AMgBi (A=K,Rb Cs), which have the same lattice structures as the 111 family of iron-based superconductors (Na/LiFeAs), are symmetry-protected Dirac semimetals located near the boundary of type-I and type-II Dirac semimetal…

The alkali halides, known as ionic crystals, have the NaCl-type or CsCl-type structure as the ground state. We study the structural, vibrational, and electronic properties of two-dimensional (2D) ionic crystals from first-principles. Two…

Microstructure uniformity of the Al-Nd target materials with Al11Nd3 significantly affects the performance of the fabricated film, which is widely used as wiring material in largesize thin-film transistor liquid crystal display (TFT-LCD)…