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The electronic band structures of BeSiN$_2$ and BeGeN$_2$ compounds are calculated using the quasiparticle self-consistent $GW$ method. The lattice parameters are calculated for the wurtzite based crystal structure commonly found in other…

We have determined the structural and lattice dynamical properties of the orthorhombic, wide band gap semiconductors MgSiN$_{2}$ and MgGeN$_{2}$ using density functional theory. In addition, we present structural properties and Raman…

Orthorhombic II-IV nitride semiconductors offer an expanded and more tunable material set with unique properties, while maintaining close compatibility with the wurtzite crystal structure of the III-nitrides. In particular, MgSiN2, a II-IV…

Ultra-wide direct band gap semiconductors hold great promise for deep ultraviolet opto-electronic applications. Here we evaluate the potential of MgSiN$_2$-GaN alloys for this purpose. Although MgSiN$_2$ itself has an indirect gap $\sim$0.4…

Orthorhombic-structured II-IV nitrides provide a promising opportunity to expand the material platform while maintaining compatibility with the wurtzite crystal structure of the traditional III-nitride material system. Among them,…

In this article, a brief introduction is first given on infrared studies of materials at high pressures using a diamond anvil cell. Then, our recent results of high-pressure infrared studies are described for Mg$_2$Si, InAs, and InSb. For…

We perform hybrid functional and quasi-particle band structure calculations with spin-orbit interaction to investigate the band structures of Mg2Si, Mg2Ge, and Mg2Sn. For all Mg2X materials, where X = Si, Ge, and Sn, the characteristics of…

We investigate the temperature effect on the electronic band structure and optical absorption property of wide-band-gap ternary nitride MgSiN$_2$ using first-principles calculations. We find that electron-phonon coupling leads to a sizable…

We present density functional theory calculations on the crystal structure, equation of state, vibrational properties and electronic structure of nitrogen-rich solid energetic material guanidinium 2-methyl-5-nitraminotetrazolate (G-MNAT).…

Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…

We present a combined theoretical and experimental study of the electronic structure and equation of state (EOS) of crystalline PdN2. The compound forms above 58 GPa in the pyrite structure and is metastable down to 11 GPa. We show that the…

Hexagonal SiGe is a promising material for combining electronic and photonic technologies. In this work, the energetic, structural, elastic and electronic properties of the hexagonal polytypes (2$H$, 4$H$ and 6$H$) of silicon and germanium…

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…

The single crystal elastic constants, polycrystalline elastic moduli and related properties of orthorhombic MgSiN$_{2}$, MgGeN$_{2}$ and MgSnN$_{2}$ have been calculated using density functional theory and compared to the related wurtzite…

Magnesium hydroxide (Mg(OH)2) has a layered brucite-like structure in its bulk form and was recently isolated as a new member of 2D monolayer materials. We investigated the electronic and optical properties of monolayer crystals of Mg(OH)2…

We present improved band structure calculations of the Mg-IV-N$_2$ compounds in the quasiparticle self-consistent $GW$ approximation. Compared to previous calculations (Phys. Rev. B 94, 125201 (2016)) we here include the effects of the…

The structural stability and electronic properties of the ternary intermetallic compounds NiSnM (M = Ti, Zr, Hf) and the closely related Heusler compounds Ni$_2$SnM are discussed using the results of ab initio pseudopotential total energy…

The electronic transport properties and optical properties of lead(II) chromate (PbCrO4) have been studied at high pressure by means of resistivity, Hall-effect, and optical-absorption measurements. Band-structure first-principle…

Four ternary semiconductors with the chalcopyrite structure (BeCN2, BeSiN2, MgCN2, and MgSiN2) were studied using the first principles methods. The structural, electronic, optical and elastic properties were calculated. All these materials…

Half-Heusler compounds \textit{XYZ}, also called semi-Heusler compounds, crystallize in the MgAgAs structure, in the space group $F\bar43m$. We report a systematic examination of band gaps and the nature (covalent or ionic) of bonding in…