Related papers: Metallic atomic wires on a patterned dihydrogenete…
Based on first principles calculation, the electronic properties of graphene on metal (Ti, Ca, Ni, Mn, Co, Fe, Cr, K) modified SiO2 substrate have been studied. The results of binding energies supported graphene indicate that the metal…
The properties of organometallic wires [TM2(Ant)] constructed with transitional metals (TM = Sc, Ti, V, Cr, Mn and Fe) and anthracene (Ant) are investigated by first-principles calculations. As the gap between HOMO (Highest Occupied…
Two-dimensional (2D) lateral heterojunctions of transition metal dichalcogenides (TMDCs) have become a reality in recent years. Semiconducting TMDC layers in their common H -structure have a nonzero in-plane electric polarization, which is…
We show by first-principles calculations that the electronic properties of zigzag graphene nanoribbons (Z-GNRs) adsorbed on Si(001) substrate strongly depend on ribbon width and adsorption orientation. Only narrow Z-GNRs with even rows of…
Dimer models are well known as prototypes for locally constrained physics. They describe systems in which every site on a lattice must be attached to one dimer. Loop models are an extension of this idea, with the constraint that two dimers…
By the first-principles electronic structure calculations, we find that energetically the most favorable cleaved $A$Fe$_2$As$_2$(001) surface ($A$=Ba, Sr, or Ca) is $A$-terminated with a $(\sqrt{2}\times \sqrt{2})R45^{\circ}$ or $(1\times…
I present an informal discussion of various cases where two-dimensional surface metal-insulator structural and charge-density-wave instabilities driven by partly filled surface states have been advocated. These include reconstructions of…
Atomically thin metallenes are a new family of materials representing the ultimate limit of a thin free-electron gas for novel applications. Although metallene research has gained traction, limited attention has been paid to the properties…
We present a detailed model describing the effects of wire corrugation on the trapping potential experienced by a cloud of atoms above a current carrying micro wire. We calculate the distortion of the current distribution due to corrugation…
We study the electrical conductivity in a nodal-line semimetal with charged impurities. The screening of the Coulomb potential in this system is qualitatively different from what is found in conventional metals or semiconductors, with the…
The structural, magnetic, vibrational and electronic properties of single layer aluminum oxide (AlO2) are investigated by performing state-of-the-art first-principles calculations. Total energy optimization and phonon calculations reveal…
We have carried out first principles electronic structure and total energy calculations for a series of ultrathin aluminum nanowires, based on structures obtained by relaxing the model wires of Gulseren et al. The number of conducting…
Using a motif-network search scheme, we studied the tetrahedral structures of the dilithium/disodium transition metal orthosilicates A2MSiO4 with A = Li or Na and M = Mn, Fe or Co. In addition to finding all previously reported structures,…
Neutral atoms can be trapped and manipulated with surface mounted microscopic current carrying and charged structures. We present a lithographic fabrication process for such atom chips based on evaporated metal films. The size limit of this…
Using low-temperature scanning tunneling microscopy, we demonstrate an unambiguous 1-D system that surprisingly undergoes a CDW instability on a metallic substrate. Our ability to directly and quantitatively measure the structural…
The transfer matrix formalism is implemented in the form of the multiple collision technique to account for dissipative transmission processes by using complex potentials in several models of atomic chains. The absorption term is rigorously…
Density-functional calculations are used to identify one-atom-thick metallic In overlayers on the Si(111) surface, which have long been sought in quest of the ultimate two-dimensional (2D) limit of free-electron-like metallic properties. We…
Inactive lithium (Li) formation is the immediate cause of capacity loss and catastrophic failure of Li metal batteries. However, the chemical component and the atomic level structure of inactive Li have rarely been studied due to the lack…
Finite gold nanowires containing less than 1000 atoms are studied using the molecular dynamics simulation method and embedded atom potential. Nanowires with the face-centered cubic structure and the (111) oriented cross-section are prepared…
We apply density functional theory, in the local density approximation, to a quasi-one-dimensional electron gas in order to quantify the effect of Coulomb and correlation effects in modulating, and therefore patterning, the charge density…