Related papers: Light Transition Metal Monatomic Chains
The mechanical and electronic properties of transition metal dichalcogenide (TMD) monolayers corresponding to transition groups IV, VI, and X are explored under mechanical bending from first principles calculations using the strongly…
Transition metal dichalcogenides (TMDs) are known to have a wide variety of magnetic structures by hosting other transition metal atoms in the van der Waals gaps. To understand the chemical trend of the magnetic properties of the…
A theoretical description is presented for low-temperature magnetic-field induced three-dimensional (3D) ordering transitions in strongly anisotropic quantum antiferromagnets, consisting of weakly coupled antiferromagnetic spin-1/2 chains…
Mn-rich disordered rocksalt (DRX) cathode materials exhibit a phase transformation from a disordered to a partially disordered spinel-like structure ($\delta$-phase) during electrochemical cycling. In this computational study, we used…
We study electronic transport through a one-dimensional array of sites by using a tight binding Hamiltonian, whose site-energies are drawn from a chaotic sequence. The correlation degree between these energies is controlled by a parameter…
A comprehensive theory is presented for the voltage, temperature, and spatial dependence of the tunneling current between a scanning tunneling microscope (STM) tip and a metallic surface with an individual magnetic adatom. Modeling the…
In three dimensions, quasi-one-dimensional (Q1D) transport has traditionally been associated with systems featuring a Q1D chain structure. Here, based on first-principle calculations, we go beyond this understanding to show that the Q1D…
We report the synthesis, crystal structure, physical properties, and first-principles calculations of a vanadium-based oxytelluride Rb$_{1-\delta}$V$_2$Te$_2$O ($\delta\approx0.2$). The crystal structure bears two-dimensional V$_2$O square…
Two-dimensional (2D) transition metal dichalcogenides (TMDs) have recently been shown to demonstrate non-volatile resistive switching (NVRS), offering significant advantages such as high-density integration and low energy consumption due to…
New materials such as nodal-line semimetals offer a unique setting for novel transport phenomena. Here, we calculate the quantum correction to conductivity in a disordered nodal-line semimetal. The torus-shaped Fermi surface and encircled…
The low and high-temperature phases of V$_4$O$_7$ have been studied by \textit{ab initio} calculations. At high temperature, all V atoms are electronically equivalent and the material is metallic. Charge and orbital ordering, associated…
Transition metal dichalcogenides (TMDs) are promising candidates for a wide variety of ultrascaled electronic, quantum computation, and optoelectronic applications. The exponential decay of electronic density of states into the bandgap,…
Altermagnetism has recently drawn considerable attention in three- and twodimensional materials. Here, we extend this concept to quasi-one-dimensional (Q1D) monolayers assembled from single-atomic magnetic chains. Through systematically…
We present the relation between the atomic and spin-electronic structures of infinite single-row atomic wires made of Al atoms during their elongation using first-principles molecular-dynamics simulations. Our study reveals that the Peierls…
At the few-atom-thick limit, transition metal dichalcogenides (TMDs) exhibit a host of attractive electronic optical, and structural properties. The possibility to pattern these properties has a great impact on applied and fundamental…
We theoretically describe a mechanism of low-field linear magnetoconductivity in helical magnetic metals. Two ingredients for the mechanism in three-dimensional metals are identified to be the spin-orbit coupling and momentum-dependent…
Bismuth and its alloys provide a paradigm to realize three dimensional materials whose low-energy effective theory is given by Dirac equation in 3+1 dimensions. We study the quantum transport properties of three dimensional Dirac materials…
Phase transitions in 1/4-filled quasi-one-dimensional molecular conductors are studied theoretically on the basis of extended Hubbard chains including electron-lattice interactions coupled by interchain Coulomb repulsion. We apply the…
The structure of MX3 transition metal trichalcogenides (TMTs, with M a transition metal and X a chalcogen) is typified by one-dimensional (1D) chains weakly bound together via van der Waals interactions. This structural motif is common…
Using first-principles calculations, we study the occurrence of non-collinear magnetic order in monatomic Mn chains. First, we focus on freestanding Mn chains and demonstrate that they exhibit a pronounced non-collinear ground state in a…