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We theoretically investigate the electronic band structures and magnetic properties of ilmenites with edge-sharing IrO$_6$ honeycomb layers, $A$IrO$_3$ with $A=$ Mg, Zn, and Mn, in comparison with a collinear antiferromagnet MnTiO$_3$. The…
The electronic structure calculation for the nanoclusters of (AsSiTeB/SiAsBTe) quaternary semiconductor alloy belonging to the (III-V Group elements) is performed. The two clusters one in the linear form and the other in the bent form have…
Searches for low-energy tetrahedral polymorphs of carbon and silicon have been performed using density functional theory computations and the ab initio random structure searching (AIRSS) ap- proach. Several of the hypothetical phases…
: n-type Ge/SiGe asymmetric-coupled quantum wells represent the building block of a variety of nanoscale quantum devices, including recently proposed designs for a silicon-based THz quantum cascade laser. In this paper, we combine…
Rare-earth (RE) containing alkali aluminoborosilicate glasses find increasingly broad technological applications, with their further development only impeded by yet-poor understanding of coordination environment and structural role of RE…
Ternary transition-metal germanide superconductors with nonsymmorphic symmetries offer promising platforms for symmetry-protected topological phases. In this work, we investigate ZrIrGe, which crystallizes in the nonsymmorphic TiNiSi-type…
A complex InAs/CdSe/ZnSe Core/Shell1/Shell2 (CSS) structure is synthesized, where the intermediate CdSe buffer layer decreases strain between the InAs core and the ZnSe outer shell. This structure leads to significantly improved…
The binary compounds GdIr3, TbIr3 and HoIr3 are synthesized successfully and found to form in macroscopic co-existence of two polymorphic phases: C15b and AuCu3-type. The dc magnetization and heat capacity studies confirm that C15b phase…
A unique property of size-resolved metal nanocluster particles is their "superatom"-like electronic shell structure. The shell levels are highly degenerate, and it has been predicted that this can enable exceptionally strong…
We have synthesized unique colloidal nanoplatelets of the ferromagnetic two-dimensional (2D) van der Waals material CrI3 and have characterized these nanoplatelets structurally, magnetically, and by magnetic circular dichroism spectroscopy.…
Elements with low thermal neutron absorption cross-sections are ideal for enhancing structural materials in nuclear systems. In this study, We systematically investigate the segregation and co-segregation behaviors of eleven elements at 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…
Heusler compounds are widely studied due to their variety of magnetic properties making them ideal candidates for spintronic and magnetoelectronic applications. V$_3$Al in its metastable D0$_3$-type Heusler structure is a prototype for a…
We present a new complementary strategy to quasicrystalline structure determination: The local atomic structure of simple icosahedral (si) Ho11Mg15Zn74 [a(6D)=5.144(3)A] in a sphere of up to r=17A was refined using the atomic pair…
A subtle balance between competing interactions in strongly correlated systems can be easily tipped by additional interfacial interactions in a heterostructure. This often induces exotic phases with unprecedented properties, as recently…
To accelerate development of innovative materials, their modelings and predictions with useful functionalities are of vital importance. Here, based on a recently developed crystal structure prediction method, we find a new family of stable…
We report the synthesis and properties of a new layered material, CrGe1-xSe3+y. The crystal structure was determined by using single crystal x-ray diffraction and transmission electron microscopy. CrGe1-xSe3+y crystallizes with a space…
Coordination chemistry relies on harnessing active metal sites within organic matrices. Polynuclear complexes - consisting of organic ligands binding to clusters of several metal atoms are of particular interest, owing to their…
Magnetic topological insulators such as Cr-doped (Bi,Sb)2Te3 provide a platform for the realization of versatile time-reversal symmetry-breaking physics. By constructing heterostructures with N\'eel order in an antiferromagnetic CrSb and…
The architecture of novel metallic mesostructures obtained via self-organization of growing nanowires has been investigated. Seashell, fungus and lotus leafshaped structures are reproducibly formed by programmable pulse current…