相关论文: Hybrid Density Functional Study of Structural and …
The electronic structure, bonding and magnetism in graphene containing vacancies are studied using density-functional methods. The single-vacancy graphene ground state is spin polarized and structurally flat. The unpolarized state is non…
Accurately modeling the electronic structure of materials is a persistent challenge to high-throughput screening. A promising means of balancing accuracy against computational cost are non-self-consistent calculations with hybrid…
Topological insulators (TIs) constitute a new class of materials with unique properties resulting from the relativistic-like character and topological protection of their surface states. Theory predicts these to exhibit a rich variety of…
The electronic structural properties in the presence of constrained magnetization and a charged background are studied for a monolayer of FeSe in non-magnetic, checkerboard-, and striped-antiferromagnetic (AFM) spin configurations. First…
In the latest experimental advances, Ni-, Co- and Cu-HAB MOFs were synthesized in 2D forms, with high electrical conductivities and capacitances as well. Motivated by these experimental advances, we employed first-principles simulations to…
The structural transitions, magnetic properties, and electronic structures of Co(Fe)-doped MnNiSi compounds are investigated by x-ray powder diffraction (XRD), differential scanning calorimetry (DSC), magnetic measurements, and…
We present a study of the electronic and magnetic properties of the multiple-decker sandwich nanowires ($CP-M$) composed of cyclopentadienyl (CP) rings and 3d transition metal atoms (M=Ti to Ni) using first-principles techniques. We…
Two-dimensional electron systems (2DESs) confined to the surface of narrowband semiconductors have attracted great interest since they can easily integrate with superconductivity (or ferromagnetism) enabling new possibilities in hybrid…
Recently synthesized novel phase of germanium selenide ({\gamma}-GeSe) adopts a hexagonal lattice and a surprisingly high conductivity than graphite. This triggers great interests in exploring its potential for thermoelectric applications.…
Vertical integration of two-dimensional materials has recently emerged as an exciting method for the design of novel electronic and optoelectronic devices. Using density functional theory, we investigatethe structural and electronic…
We present a comparative study of high carrier density transport in mono-, bi-, and trilayer graphene using electric-double-layer transistors to continuously tune the carrier density up to values exceeding 10^{14} cm^{-2}. Whereas in…
We have studied in details the electronic structure and magnetism in M (Mn and Cr) doped semiconducting half-Heusler compounds FeVSb, CoTiSb and NiTiSn (XM$_{x}$Y$_{1-x}$Z) in a wide concentration range using local-spin density functional…
In this article, a detailed study of the recently synthesized MAX phase borides M2SB (M = Zr, Hf and Nb) has been performed via first principles technique. Investigation of mechanical hardness, elastic anisotropy, optical properties,…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
Density functional theory calculations are used to systematically investigate the structural and electronic properties of MX$_2$ transition metal dichalcogenide monolayers with M = Cr, Mo, W and X = S, Se, Te that are doped with single (V,…
The surface stabilized MnO(100)-like monolayer, characterised by a regular c(4x2) distribution of Mn vacancies, is studied by hybrid functionals and discussed in the light of available scanning tunneling microscopy and high-resolution…
We design a hybrid graphene/hexagonal boron nitride superlattice monolayer and investigate its thermoelectric properties using density functional theory and Boltzmann transport equations with the relaxation time accurately treated by…
Covalent functionalization is a way to tune the electrochemical properties of hexagonal boron nitride (h-BN) monolayers. The wide band gap insulator h-BN may become metallic conductor upon functionalization with strong oxidants, such as…
Compared to experiment, the calculated bulk lattice constant of FeSe is too small in LDA, PBEsol and PBE type exchange-correlation (xc) functionals even though the mismatch decreases from LDA to PBE. In bulk SrTiO3 (STO) on the other hand…
Tantalum diselenide (TaSe$_{2}$) is a metallic transition metal dichalcogenide whose equilibrium structure and vibrational behavior strongly depends on temperature and thickness, including the emergence of charge density wave (CDW) states…