Related papers: Structural phase transitions in VSe2: energetics, …
The low-temperature crystal structure of Fe1.13Te, which exhibits an anomalous two-step magnetic transition, was clarified by the systematic x-ray diffraction measurements. It was found that two-step structural phase transition,…
In the present work, the electronic and vibrational properties of both pristine V$_2$C and fully-terminated V$_2$CT$_2$ (where T = F, O, OH) 2D monolayers are investigated using density functional theory. Firstly, the atomic structures of…
In this work, we have presented a first principle simulation study on the electronic properties of MoS2/MX2/MoS2 (M=Mo or W; X=S or Se) trilayer heterostrcuture. We have investigated the effect of stacking configuration, bi-axial…
We report on the structural, electronic and magnetic properties of a monolayer of GdAg2, forming a moir\'e pattern on Ag(111). Combining scanning tunneling microscopy and ab-initio spin-polarized calculations, we show that the electronic…
SnSe monolayers experience a temperature induced two-dimensional Pnm2$_1 \to$ P4/nmm structural transformation precipitated by the softening of vibrational modes. The standard theoretical treatment of thermoelectricity---which relies on a…
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 =…
VO2 is well known for its dual phase transitions; electrical as well as structural, at a single temperature of 340K. The low temperature structural phases of VO2 are different from its high temperature counterpart by means of structural…
Vanadium based dichalcogenides, VSe$_2$, are two-dimensional materials in which magnetic Vanadium atoms are arranged in a hexagonal lattice and are coupled ferromagnetically within the plane. However, adjacent atomic planes are coupled…
Here, we provide a detailed study of the crystal structure and physical properties of the recently discovered vdW ferromagnet FePd$_2$Te$_2$. We find this compound has a relatively wide width of formation, and grow single crystals with…
The local structure of V$_{2}$O$_{3}$, an archetypal strongly correlated electron system that displays a metal-insulator transition around 160 K, has been investigated via pair distribution function (PDF) analysis of neutron and x-ray total…
Among Transition-Metal Dichalcogenides, mono and few-layers thick VSe2 has gained much recent attention following claims of intrinsic room-temperature ferromagnetism in this system, which have nonetheless proved controversial. Here, we…
VSe2 is a transition metal dichaclogenide which has a charge-density wave transition that has been well studied. We report on a low-temperature upturn in the resistivity and, at temperatures below this resistivity minimum, an unusual…
We study pressure-induced structural evolution of vanadium diselenide (VSe2), a 1T polymorphic member of the transition metal di-chalcogenide (TMD) family using synchrotron-based powder X-ray diffraction (PXRD) and first-principles density…
We predict an unconventional magnetic ground state in A$_y$Fe$_{1.6}$Se$_2$ with $\sqrt{5}\times\sqrt{5}$ Fe-vacancy superstructure under hydraulic external pressure based on first-principles simulations. While the Fe-vacancy ordering…
Transition metal dichalcogenides are 2D structures with remarkable electronic, chemical, optical and mechanical properties. Monolayer and crystal properties of these structures have been extensively investigated, but a detailed…
Synchrotron X-ray total scattering studies of structural changes in rutile VO2 at the metal-insulator transition temperature of 340 K reveal that monoclinic and tetragonal phases of VO2 coexist in equilibrium, as expected for a first-order…
I present first principles calculations of the phonon dispersions of TiSe$_2$ in the $P\overline{3}c1$ phase, which is the currently accepted low-temperature structure of this material. They show weak instabilities in the acoustic branches…
Transition metal dichalcogenides (TMDs) exist in various crystal structures with semiconducting, semi-metallic, and metallic properties. The dynamic control of these phases is of immediate interest for next generation electronics such as…
Despite the weak nature of interlayer forces in transition metal dichalcogenide (TMD) materials, their properties are highly dependent on the number of layers in the few-layer two-dimensional (2D) limit. Here, we present a combined scanning…
We apply ultrafast spectroscopy to establish a time-domain hierarchy between structural and electronic effects in a strongly-correlated electron system. We discuss the case of the model system VO2, a prototypical non-magnetic compound that…