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Computationally guided high-throughput synthesis is used to explore the Zn-V-N phase space, resulting in the synthesis of a novel ternary nitride Zn$_2$VN$_3$. Following a combinatorial PVD screening, we isolate the phase and synthesize…
The thermodynamic stabilities of various phases of the nitrides of the platinum metal elements are systematically studied using density functional theory. It is shown that for the nitrides of Rh, Pd, Ir and Pt two new crystal structures, in…
Inorganic nitrides with wurtzite crystal structures are well-known semiconductors used in optoelectronic devices. In contrast, rocksalt-based nitrides are known for their metallic and refractory properties. Breaking this dichotomy, here we…
Recent high-throughput computational searches have predicted many novel ternary nitride compounds providing new opportunities for materials discovery in under explored phase spaces. Nevertheless, there are hardly any predictions and/or…
Superconductivity in transition metal nitrides (TMNs) has been investigated for a long time, such as zirconium nitride (ZrN) with a superconducting transition temperature Tc of 10 K. Recently, a phase diagram has been revealed in ZrNx with…
Transition-metal nitrides in {\eta}-carbide type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries…
Metal nitrides possess exceptional catalytic, electronic and physical properties making them widely used in (opto-)electronics and as hard coatings. When used as films in surface-active applications, however, their performance remains…
Ternary nitride materials hold promise for many optical, electronic, and refractory applications yet their preparation via solid-state synthesis remains challenging. Often, high pressures or reactive gasses are used to manipulate the…
Nanophotonic devices offer an unprecedented ability to concentrate light into small volumes which can greatly increase nonlinear effects. However, traditional plasmonic materials suffer from low damage thresholds and are not compatible with…
Ternary nitride ZnSnN$_2$ is a promising photovoltaic absorber material. In this work, using first-principles calculations, we investigate the stability and electronic properties of "4-8"-type ZnSnN$_2$ thin films. We find that below a…
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…
In materials science, it is often assumed that ground state crystal structures predicted by density functional theory are the easiest polymorphs to synthesize. Ternary nitride materials, with many possible metastable polymorphs, provide a…
Zirconium nitride (ZrN) is a refractory material with good mechanical and thermal properties. It is therefore a good candidate for hard surface treatment at high temperature. In this work, we report the growth and characterization of ZrN by…
Exploratory synthesis in novel chemical spaces is the essence of solid-state chemistry. However, uncharted chemical spaces can be difficult to navigate, especially when materials synthesis is challenging. Nitrides represent one such space,…
The phase diagram and equation of state of dense nitrogen are of interest in understanding the fundamental physics and chemistry under extreme conditions, including planetary processes, and in discovering new materials. We predict several…
Growing energy storage demands on lithium-ion batteries necessitate exploration of new electrochemical materials as next-generation battery electrode materials. In this work, we investigate the previously unexplored electrochemical…
The advancement of semiconductor materials has played a crucial role in the development of electronic and optical devices. However, scaling down semiconductor devices to the nanoscale has imposed limitations on device properties due to…
Transition metal nitrides have recently gained attention in the fields of plasmonics, plasmon-enhanced photocatalysis, photothermal applications, and nonlinear optics because of their suitable optical properties, refractory nature, and…
In this work we present an experimental study of structure and phase stability in ternary Cu-Sn-In alloys around 55 at.% Cu in the temperature range 100^{\circ}C < T < 550^{\circ}C. We have followed in real-time the sequence of phase…
This research aims to identify an alternative solution for the Nd$_2$Fe$_{14}$B magnet in light of the scarcity of rare earth (RE) resources. The investigation uses density functional theory (DFT) calculations to assess the effect of…