Related papers: Exploring Multi-Transition-Metal NASICON Framework…
Being one of the strongest materials, ternary TiSiN exhibits a very interesting family of binary transition metal nitride and silicide systems. A novel technique to fabricate morphologically fascinating nano and micro structures of TiSiN is…
The electronic properties of single- and multi-cation transparent conducting oxides (TCOs) are investigated using first-principles density functional approach. A detailed comparison of the electronic band structure of stoichiometric and…
Transition metal phosphorous trichalcogenides, $M{\rm P}X_3$ ($M$ and $X$ being transition metal and chalcogen elements respectively), have been the focus of substantial interest recently because of their possible magnetism in the…
We investigate the consequences of non-ideal mixing between silicate, iron metal, and hydrogen for the structures of the cores of sub-Neptunes with implications for super-Earths, warm Neptunes, and ice giants. A method of extrapolating what…
In this work we study the transport properties of hybrids that consist of exchange biased ferromagnets (FMs) combined with a low-Tc superconductor (SC). Not only different FMs but also various structural topologies have been investigated:…
Transition metal dichalcogenides (TMDs) attract significant attention due to their exceptional optical, excitonic, mechanical, and electronic properties. Nanostructured multilayer TMDs were recently shown to be highly promising for…
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption energy, specific capacity and Na diffusion barriers on…
Impregnation of Phase Change Materials (PCMs) into a porous medium is a promising way to stabilize their shape and improve thermal conductivity which are essential for thermal energy storage and thermal management of small-size…
Layered transition metal dichalcogenides (TMDCs) host a plethora of interesting physical phenomena ranging from charge order to superconductivity. By introducing magnetic ions into 2H-NbS$_2$, the material forms a family of magnetic…
Binary transition metal nitride with a graphene-like structure and strong magnetic properties is rare. Based on the first-principles calculations, we design two kinds of $M$N$_4$ ($M$ =transition metal) monolayers, which are transition…
Van der Waals hosts intercalated with transition metal (TM) ions exhibit a range of magnetic properties strongly influenced by the structural order of the intercalants. However, predictive computational models for the intercalant ordering…
We present general guidelines for finding solid-state systems that could serve as coherent electron spin-photon interfaces even at relatively high temperatures, where phonons are abundant but cooling is easier, and show that transition…
The design of novel cathode materials for Li-ion batteries would greatly benefit from accurate first-principles predictions of structural, electronic, and magnetic properties as well as intercalation voltages in compounds containing…
A computational search for stable structures among both $\alpha$ and $\beta$ phases of ternary ATB4 borides (A= Mg, Ca, Sr, Ba, Al, Ga, and Zn, T is 3d or 4d transition elements) has been performed. We found that $\alpha$-ATB4 compounds…
Efficient energy storage systems are crucial to address the intermittency of renewable energy sources. As multivalent batteries, Zn-ion batteries (ZIBs), while inherently low voltage, offer a promising low cost alternative to Li-ion…
The degradation mechanism in a sodium cell of a layered Na0.48Al0.03Co0.18Ni0.18Mn0.47O2 (NCAM) cathode with P3/P2 structure is investigated by revealing the changes in microstructure and composition upon cycling. The work aims to…
This study examines the potential of superconductivity in transition metal (TM) intercalated bilayer graphene through a systematic study of the electronic and magnetic properties. We determine the electronic structure for all first row TM…
We theoretically consider transport properties of a normal metal (N)- superconducting semiconductor nanowire (S)-normal metal (N) structure (NSN) in the context of the possible existence of Majorana bound states in disordered…
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…
Transition metal dichalcogenides (TMDs), such as MoS$_2$, are known to undergo a structural phase transformation as well as a change in the electronic conductivity upon Li intercalation. These properties make them candidates for…