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Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
The process of environmental oxidation is pivotal in determining the physical and chemical properties of two-dimensional (2D) materials. Its impact holds great significance for the practical application of these materials in nanoscale…
Diamondynes, a new class of diamond-like carbon allotropes composed of carbon with sp$^2$/sp$^3$-hybridized carbon networks, exhibit unique structural motifs that have not been previously reported in carbon materials. These architectures…
2D materials hold transformative promise for next-generation nanoelectronics. However, successfully integrating these materials from laboratory-scale discoveries into real-world devices depends on precisely controlling their properties,…
We review theoretical concepts and models for materials with strongly correlated d- or f electrons. We discuss low-energy effective models and the renormalized band method for Ce-based Kondo lattice systems. They are applied to the analysis…
Carbon-based materials have attracted great attention due to their exceptional structural diversity and wide-ranging applications. Recently, a new two-dimensional carbon allotrope, named pentagraphene (PG), was proposed. In this study, we…
Designing new compounds with the coexistence of diverse physical properties is of great significance for broad applications in multifunctional electronic devices. In this work, based on density functional theory, we predict the coexistence…
Using the density functional theory (DFT) based first-principles investigation, the structural, mechanical, hardness, elastic anisotropy, optoelectronic, and thermal properties of cubic KB2H8 have been studied within the uniform pressure…
The atomic structure and physical properties of few-layered <111> oriented diamond nanocrystals (diamanes), covered by hydrogen atoms from both sides are studied using electronic band structure calculations. It was shown that energy…
Two-dimensional (2D) materials have emerged as promising platforms for quantum technologies and optoelectronics, with defects playing a crucial role in their properties. We present a comprehensive density functional theory study of silicon…
Two-dimensional (2D) magnetic materials are of current great interest for their promising applications in spintronics. Strong magnetic coupling and anisotropy are both highly desirable for the achievement of a high temperature magnetic…
A structurally stable crystalline carbon allotrope is predicted by means of the first-principles calculations. This allotrope can be derived by substituting each atom in diamond with a carbon tetrahedron, and possesses the same space group…
The realization of novel heterostructures arising from the combination of nanomaterials is an effective way to modify their physicochemical and electrocatalytic properties, giving them enhanced characteristics stemming from their individual…
The newly synthesized two-dimensional polyaniline (C3N) is structurally similar to graphene, and has interesting electronic, magnetic, optical, and thermal properties. Motivated by the fact that point defects in graphene give rise to…
This study comprehensively characterizes, with suggested applications, a novel two-dimensional carbon allotrope, C$_{16}$, using Density Functional Theory and machine learning-based molecular dynamics. This nanomaterial is derived from…
Thin films of CdTe were deposited on glass substrates by thermal evaporation. From the XRD measurements itis found that the films are of zinc-blende-type structure. Transmittance, absorption, extinction, and refractive coefficients are…
We report structural and magnetic properties of the spin-$\frac12$ quantum antiferromagnet Cu[C$_6$H$_2$(COO)$_4$][C$_2$H$_5$NH$_3$]$_2$ by means of single-crystal x-ray diffraction, magnetization, heat capacity, and electron spin resonance…
Two dimensional (2D) layered materials have recently gained renewed interest due to their exotic electronic properties along with high specific surface area. The prospects of exploiting these properties in sensing, catalysis, energy…
The magnetic structure for the newly discovered iron-arsenide compound \CaFeAs has been studied by neutron powder diffraction. Long-range magnetic order is detected below 85K, with an incommensurate modulation described by the propagation…
The development of multifunctional devices calls for the discovery of new layered materials with novel electronic properties. f-electron systems naturally host a rich set of competing and intertwining phases owning to the presence of strong…