Related papers: Electronic and structural properties of V$_2$O$_5$…
As the energy storage ecosystem evolves beyond lithium, MXenes, a versatile family of 2D materials derived from MAX phases, have emerged as promising candidates for next-generation energy storage electrodes due to their tunable surface…
A lamellar lepidocrocite-type titanate structure with ~25% $\text{Ti}^{4+}$vacancies was recently synthesized, and it showed potential for use as an electrode in rechargeable lithium-ion batteries. In addition to lithium, we explore this…
Li2FeSiO4 is an important alternative cathode for next generation Li-ion batteries due to its high theoretical capacity (330 mA h/g). However, its development has faced significant challenges arising from structural complexity and poor…
Two-dimensional van der Waals (vdW) magnetic materials are versatile platforms for tailoring electronic and magnetic properties, in which the insertion of chemical species into their interlayer gaps offers a powerful route to engineer…
Modeling layered intercalation compounds from first principles poses a problem, as many of their properties are determined by a subtle balance between van der Waals interactions and chemical or Madelung terms, and a good description of van…
Thin films of VO$_2$ on different substrates, Al$_2$O$_3$ and SiO$_2$/Si, have been prepared and characterized from room temperature up to 360 K. From the band structure in the rutile metallic phase and in the monoclinic insulating phase…
Materials exhibiting multiple stable phases can be used as functional components in electronic and optical applications if the phase transition is controllable. Group-VI transition metal dichalcogenides (TMDs, MX$_2$, where M=Mo, W and X =…
Competing electronic phases in two-dimensional transition metal dichalcogenides constitute a fertile platform for uncovering emergent ground states and elucidating the control parameters that govern the correlated electron phases. Among…
Two-dimensional altermagnets exhibit exceptional potential for low-power spintronics via nonrelativistic spin splitting and zero net magnetization. Here, we systematically investigate the influence of interlayer interactions on the…
Lithium metasilicate (Li2SiO3) has attracted considerable interest as a promising electrolyte material for potential use in lithium batteries. However, its electronic properties are still not thoroughly understood. In this work, density…
Elucidating the polymorphism of transition metal dichalcogenide layers and the interplay between structure and properties is a key challenge for the application of these materials. We identify a novel low energy metastable phase of…
Intercalation of magnetic atoms into van der Waals materials provides a versatile platform for tailoring unconventional magnetic properties. However, its impact on electronic dimensionality and exchange mechanisms remains poorly understood.…
Charge density waves in transition metal dichalcogenides have been intensively studied for their close correlation with Mott insulator, charge-transfer insulator, and superconductor. VTe2 monolayer recently comes into sight because of its…
The low-temperature electronic and magnetic properties of NH$_4$V$_2$O$_5$, an isoelectronic analog of the spin-ladder compound $\alpha'$-NaV$_2$O$_5$, are investigated using DFT+$U$ calculations. Two charge-ordering patterns - zigzag and…
Polymer electrolytes are intensely investigated for use as solid electrolytes in next generation lithium-ion and lithium-metal batteries. However, little is known about the structural and dynamical properties of polymer electrolytes close…
The ongoing search for high voltage positive electrode materials for Mg batteries has been primarily hampered by poor Mg mobility in bulk oxide frameworks. Motivated by the presence of Mo$_3$ clusters that can facilitate charge…
We have investigated the electronic, vibrational, optical, thermal and piezoelectric properties of LiNbO$_3$, LiTaO$_3$ and Li$_2$NbTaO$_6$ using the first-principles calculation based on the density functional theory. It also shows…
We present a comprehensive first-principles investigation of the structural, electronic, and vibrational properties of four layered boron nitride (BN) polymorphs--AA-stacked ($e$-BN), AA$^\prime$-stacked ($h$-BN), ABC-stacked ($r$-BN), and…
We present a coordinated study of the paramagnetic-to-antiferromagnetic, rhombohedral-to-monoclinic, and metal-to-insulator transitions in thin-film specimens of the classic Mott insulator V$_2$O$_3$ using low-energy muon spin relaxation,…
Intercalation of alkali atoms within the lamellar transition metal dichalcogenides is a possible route toward a new generation of batteries. It is also a way to induce structural phase transitions authorizing the realization of optical and…