arXiv subjects

Kameyab Raza Abidi

Publications and source records attributed to Kameyab Raza Abidi.

7 recordsLinked to original sources

arXiv2026

Toward the Ultimate Limit: Elemental Metals in One Dimension

Low-dimensional materials exhibit extraordinary properties that make them promising candidates for advanced technologies. Although they have been investigated extensively, most of the research has focused on layered two-dimensional (2D) materials. Here, inspired by recent advances in atomically thin metallenes, we further reduce dimensionality and use density-functional theory simulations to study the geometry, energetics, elasticity, and electronic structure of 40 non-magnetic one-dimensional (1D) atomic chains of elemental metals. We find that nearly all chains have a buckled ground state, nine chains are distorted, and three chains---Cd, Hg, and Sr---are semiconducting with an electronic gap. We also find that transition metals retain a substantial fraction of their 3D bulk cohesive energy even in 1D chains. We assessed chains' dynamical stabilities by molecular dynamics simulations and found that 26 of them are thermodynamically stable at 100 K. Finally, we performed chain pulling simulations to investigate the straightening dynamics of selected stable chains. Given that experimental techniques have recently reached the 1D-chain limit, our systematic study provides a foundation and timely guide to accelerating synthesis and characterization of these materials.

cond-mat.mtrl-sci↗

arXiv2026

Lattice and Orbital-Resolved Fermiology of Metallenes

Atomically thin metallenes have emerged as a new member of the two-dimensional (2D) materials family. Recent experimental realization of metallenes in the Ångström limit has further intensified interest in this class of 2D materials. However, achieving sub-atomic insight into them demands the most detailed and systematic characterization of their electronic structure. Such understanding is essential for the rational design and exploitation of their properties in plasmonics, catalysis, and quantum optics. Existing electronic-structure studies are either scattered or focus on a few selected systems, and a comprehensive view of their band structures and Fermi surfaces remains missing. Here, we address this gap by studying 45 elemental metallenes in six monolayer lattices (honeycomb, square, hexagonal, and their buckled forms) using density-functional theory. We found that lattice type primarily fixes the shape and radial placement of the Fermi-lines, while out-of-plane buckling introduces controlled modifications: it shortens long straight Fermi-line segments, and occasionally creates, removes, or merges small Fermi-line pockets. The electronic configuration determines which orbital type dominates the Fermi level. We summarized Fermiology using a single score for each element, termed pocketness, derived from four descriptors that combine element properties (symmetry, coordination) with electronic characteristics (dispersion, Fermi-surface topology). This score enables targeted angle-resolved photoemission spectroscopy (ARPES) tests, controlled Lifshitz transitions, and provides a predictive basis for transport and device applications.

cond-mat.mtrl-sci↗

arXiv2025

The Structural Behavior of Physisorbed Metallenes

Atomically thin metallenes have properties attractive for applications, but they are intrinsically unstable and require delicate stabilization in pores or other nano-constrictions. Substrates provide solid support, but metallenes' wanted properties can only be retained in weak physisorption. Here, we study the 45 physisorbed, atomically thin metallene structures in flat and buckled lattices using a sequential multi-scale model based on density-functional theory calculations. The lattices are mostly buckled but flat for a handful of elements such as Na, K, Rb, Ag, Au, and Cd, depending on physisorption strength. Moreover, under certain conditions, the structure can be controlled by applying biaxial tensile stress parallel or an electric field normal to the surface. The stress reduces the threshold of adhesion strength required to flatten a buckled lattice, and the electric field can be used to increase that threshold controllably. Our results help provide fundamental information about the structures of physisorbed metallenes and suggest means to control them at will by suitable substrate choice or tuning of experimental parameters.

cond-mat.mtrl-sci↗

arXiv2025

Electronic and structural properties of atomically thin metallenes

Although metallic elements favor three-dimensional (3D) geometries due to their isotropic, metallic bonding, experiments have reported metals also with two-dimensional (2D) allotropes, the so-called metallenes. And while bulk metals' electronic and structural properties are well known, the corresponding knowledge for atomically thin metallenes remains scattered. Therefore, in this work, we use density-functional theory to investigate the electronic and structural properties of 45 elemental metals with honeycomb, square, and hexagonal lattices, along with their buckled counterparts, resulting in a comprehensive catalog of 270 metallenes with their properties. We systematically present their structural, energetic, and electronic structure properties and discuss similarities and differences compared to their 3D counterparts. As a result, simple and noble metals exhibit similar characteristics and lack buckled hexagonal lattice. Apart from scattered exceptions, the trends in several properties, such as bond lengths, cohesion energies, and projected densities of states, are governed by coordination numbers and exhibit systematic patterns. This systematic reporting provides a necessary reference for the selection and categorization of metallenes for further experimental efforts to develop them for catalytic, sensing, plasmonic, and nanoelectronics applications.

cond-mat.mtrl-sci↗

arXiv2025

Atomically Thin Metallenes at the Edge

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 of their ubiquitous edges. Here, we use density-functional theory simulations to investigate various edges of Mg, Cu, Y, Au, and Pb metallenes with hexagonal and buckled honeycomb lattices. Investigating relaxations, energies, stresses, and electronic structures at the edge, we find that some properties have clear trends while others are sensitive to both element and lattice type. Given that edge properties are fundamental to metallene stability and interactions in lateral heterostructures, their detailed understanding will help guide the development of metallene synthesis and applications.

cond-mat.mtrl-sci↗

arXiv2024

Gentle tension stabilizes atomically thin metallenes

Metallenes are atomically thin two-dimensional (2D) materials lacking a layered structure in the bulk form. They can be stabilized by nanoscale constrictions like pores in 2D covalent templates, but the isotropic metallic bonding makes stabilization difficult. A few metallenes have been stabilized but comparison with theory predictions has not always been clear. Here, we use density-functional theory calculations to explore the energetics and dynamic stabilities of $45$ metallenes at six lattices (honeycomb, square, hexagonal, and their buckled counterparts) and varying atomic densities. We found that of the $270$ different crystalline lattices, 128 were dynamically stable at sporadic densities, mostly under tensile strain. At the energy minima, lattices were often dynamically unstable against amorphization and the breaking down of metallene planarity. Consequently, the results imply that crystalline metallenes should be seen through a novel paradigm: they should be considered not as membranes with fixed structures and lattice constants but as yielding membranes that can be stabilized better under tensile strain and low atomic density. Following this paradigm, we rank the most promising metallenes for 2D stability and hope that the paradigm will help develop new strategies to synthesize larger and more stable metallene samples for plasmonic, optical, and catalytic applications.

cond-mat.mtrl-sci↗

arXiv2023

Optimizing density-functional simulations for two-dimensional metals

Unlike covalent two-dimensional (2D) materials like graphene, 2D metals have non-layered structures due to their non-directional, metallic bonding. While experiments on 2D metals are still scarce and challenging, density-functional theory (DFT) provides an ideal approach to predict their basic properties and assist in their design. However, DFT methods have been rarely benchmarked against metallic bonding at low dimensions. Therefore, to identify optimal DFT attributes for a desired accuracy, we systematically benchmark exchange-correlation functionals from LDA to hybrids and basis sets from plane waves to local basis with different pseudopotentials. With 1D chain, 2D honeycomb, 2D square, 2D hexagonal, and 3D bulk metallic systems, we compare the DFT attributes using bond lengths, cohesive energies, elastic constants, densities of states, and computational costs. Although today most DFT studies on 2D metals use plane waves, our comparisons reveal that local basis with often-used PBE exchange-correlation is well sufficient for most purposes, while plane waves and hybrid functionals bring limited improvement compared to the greatly increased computational cost. These results ease the demands for generating DFT data for better interaction with experiments and for data-driven discoveries of 2D metals incorporating machine learning algorithms.

cond-mat.mtrl-sci↗