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We study the conduction band spin splitting that arises in transition metal dichalcogenide (TMD) semiconductor monolayers such as MoS$_2$, MoSe$_2$, WS$_2$ and WSe$_2$ due to the combination of spin-orbit coupling and lack of inversion…
While cadmium telluride (CdTe) thin films are being used in solar cell prototyping for decades, the recent advent of two-dimensional (2D) materials challenges the fundamental limit for thickness of conventional CdTe layers. Here, we report…
Perovskite material such as BCZT (Ba$_{0.875}$Ca$_{0.125}$(Zr$_{0.125}$Ti$_{0.875}$)O$_{3}$) is well known for its high value of piezoceramic properties and Curie temperature which has potential applications in sensors, actuators,…
CdTe and its alloy CdTeSe are widely used in optoelectronic devices, such as radiation detectors and solar cells, due to their superior electrical properties. However, the formation of defects and defect complexes in these materials can…
Transition metal dichalcogenides (TMDCs) belong to technologically important compounds. We have explored the structural, elastic, bonding, optoelectronic and some thermo-physical properties of ZrX2 (X = S, Se, Te) TMDCs in details via…
Cadmium Telluride (CdTe) is a high-Z material with excellent photon radiation absorption properties, making it a promising material to include in radiation detection technologies. However, the brittleness of CdTe crystals as well as their…
Small displacement methods have been successfully used to calculate the lattice dynamical properties of crystals. It involves displacing atoms by a small amount in order to calculate the induced forces on all atoms in a supercell for the…
The dynamics of dislocations can be formulated in terms of the evolution of continuous variables representing dislocation densities ('continuum dislocation dynamics'). We show for various variants of this approach that the resulting models…
The pentatellurides, ZrTe5 and HfTe5 are layered compounds with one dimensional transition-metal chains that show a never understood temperature dependent transition in transport properties as well as recently discovered properties…
The electronic orders appearing in condensed matter systems are originating from the precise arrangement of atoms constituting the crystal as well as their nature. This teneous relationship can lead to highly different phases in condensed…
Exploring the vast composition space of multi-component alloys presents a challenging task for both \textit{ab initio} (first principles) and experimental methods due to the time-consuming procedures involved. This ultimately impedes the…
Dislocation jogs have strong effects on dislocation motion that governs the strain-hardening behavior of crystalline solids, but how to properly account for their effect in mesoscale models remains poorly understood. We develop a mobility…
We report on the indigenous design and development of laboratory scale travelling heater method (THM) system to grow detector grade Cd0.9Zn0.1Te (CdZnTe) single crystals. THM system mainly consists of two-zone furnace with a tuneable…
As a simple cubic system with only one f electron per cerium ion, CeB6 is of model character to investigate the interplay of orbital phenomena with magnetism. It is also a textbook example of a compound that exhibits magnetically hidden…
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…
For layered materials, the interlayer stacking is a critical degree of freedom tuning electronic properties, while its microscopic characterization faces great challenges. The transition-metal dichalcogenide 1T-TaS$_2$ represents a novel…
Decreasing thermal conductivity is important for designing efficient thermoelectric devices. Traditional engineering strategies have focused on point defects and interface design. Recently, dislocations as line defects have emerged as a new…
Electronic liquid-crystal phases are observed in numerous strongly-correlated systems including high-temperature superconductors. However, identifying these exotic phases and understanding their interplay with superconductivity in…
Dislocations in perovskite oxides have important impacts on their physical and chemical properties, which are determined by their unique atomic environments. In the present study, the structure of dislocations in a 10{\deg} low-angle grain…
Molecules can form myriad crystalline polymorphs, each with distinct properties affecting their performance across diverse applications, from pharmaceuticals to functional materials and more. Predicting the thermodynamically most stable…