Related papers: Strain-based Spin Manipulation on Substitutional N…
We construct three-orbital tight-binding models describing single-component molecular conductors [Pt(dmdt)$_2$] and [Ni(dmdt)$_2$] using first-principles calculations. We show that [Ni(dmdt)$_2$] is a Dirac nodal line system with highly…
We show that carbon nanotubes (CNT) can be driven through a topological phase transition using either strain or a magnetic field. This can naturally lead to Jackiw-Rebbi soliton states carrying fractionalized charges, similar to those found…
Controlled doping and understanding its underlying microscopic mechanisms is crucial for advancement of nanoscale electronic technologies, especially in semiconducting single-wall carbon nanotubes (s-SWNTs), where adsorbed counterions are…
Electric fields can be used to tune donor spins in silicon using the Stark shift, whereby the donor electron wave function is displaced by an electric field, modifying the hyperfine coupling between the electron spin and the donor nuclear…
To explore conditions underlying the superconductivity in electron-doped TiNCl where T$_c$ = 16 K, we calculate the electronic structure, Wannier functions and spin and charge susceptibilities using first-principles density functional…
The spin-dependent electronic structures of aluminum-(Al) doped zigzag silicene nanoribbons (ZSiNRs) are investigated by first-principles calculations. When ZSiNRs are substitutionally doped by a single Al atom on different sites in every…
We investigate linear and nonlinear transport across single-walled carbon nanotube quantum dots weakly coupled to spin-polarized leads. We consider tubes of finite length and small diameter, where not only forward scattering contributions…
We study the electronic properties of a novel topological defect structure for graphene interspersed with C558-line defects along the Armchair boundary. This system has the topological property of being topologically three-periodic and the…
Using the DFT+dynamical mean-field theory approach we study the effects of electronic correlations and doping on the normal state electronic structure of the double-layer nickelate superconductor La$_3$Ni$_2$O$_7$ under pressure. In…
The novel nickelate superconductors of infinite-layer type feature challenging electronic pecularities in the normal-state phase diagram with doping. Distinct many-body behavior and different dispersion regimes of the entangled…
To probe the charge scattering mechanism in Cd$_{3}$As$_{2}$ single crystal, we have analyzed the temperature and magnetic field dependence of the Seebeck coefficient ($S$). The large saturation value of $S$ at high field clearly…
Tuning the spin-orbit coupling strength via foreign element doping and/or modifying bonding strength via strain engineering are the major routes to convert normal insulators to topological insulators. We here propose an alternative strategy…
We apply the density-functional theory to study various phases (including non-magnetic (NM), anti-ferromagnetic (AFM), and ferromagnetic (FM)) in monolayer magnetic chromium triiodide (CrI$_3$), a recently fabricated 2D magnetic material.…
The tuning of magnetic phase, chemical potential, and structure is crucial to observe diverse exotic topological quantum states in $MnBi_2Te_4(Bi_2Te_3)_m$ (m = 0, 1, 2, & 3). Here we show a ferromagnetic (FM) phase with a chiral crystal…
New advances in single-atom manipulation are leading to the creation of atomic structures on H passivated Si surfaces with functionalities important for the development of atomic and molecular based technologies. We perform total-energy and…
The magnetic and electronic properties of trilayer La4Ni3O8, similar to hole doped cuprates, are investigated by performing full-potential linearized augmented plane wave method-based spin-polarized calculations with LDA and GGA functionals…
Topological aspects in altermagnets have come into focus recently, and tuning the antiferromagnetic (AFM) state into an altermagnetic phase remains an active frontier. We realize both within a rutile superlattice here in this paper. With…
Applied pressure drives the heavy-fermion antiferromagnet CeRhIn$_{5}$ towards a quantum critical point that becomes hidden by a dome of unconventional superconductivity. Magnetic fields suppress this superconducting dome, unveiling the…
Moir\'e materials provide exciting platforms for studying the interplay of strong electronic correlation and large magnetic flux effects. We study the lightly doped Hofstadter-Hubbard model on a triangular lattice through large-scale…
Density-functional theory based global geometry optimization is employed to systematically scrutinize the possibility of multi-doping of hydrogenated Si clusters in order to achieve high spin states beyond the septet limit of a single-atom…