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Magnetic 2D materials have achieved significantly consideration owing to their encouraging applications. A variation of these 2D materials by occurrence of defects, by the transition-metal doping or adsorption or by the surface…
We present an ab initio analysis with density functional theory for superconductors (SCDFT) to understand the superconducting mechanism of doped layered nitrides \beta-Li$_x$MNCl (M=Ti, Zr, and Hf). The current version of SCDFT is based on…
Two dimensional (2D) materials have emerged as promising functional materials with many applications such as semiconductors and photovoltaics because of their unique optoelectronic properties. While several thousand 2D materials have been…
Density functional theory (DFT) is an essential building block for modern theoretical physics, chemistry, and engineering, especially those concerning electronic properties. Through decades of development, various program packages for…
We review the recent progress in the density functional theory for superconductors (SCDFT). Motivated by the long-studied plasmon mechanism of superconductivity, we have constructed an exchange-correlation kernel entering the SCDFT gap…
We search for novel two-dimensional materials that can be easily exfoliated from their parent compounds. Starting from 108423 unique, experimentally known three-dimensional compounds we identify a subset of 5619 that appear layered…
Density functional theory (DFT) has been actively used and developed recently. DFT is an efficient instrument for describing a wide range of nanoscale phenomena: wetting transition, capillary condensation, adsorption, and others. In this…
Density Functional Theory (DFT) has become a cornerstone in the modeling of metals. However, accurately simulating metals, particularly under extreme conditions, presents two significant challenges. First, simulating complex metallic…
The formally exact framework of equilibrium Density Functional Theory (DFT) is capable of simultaneously and consistently describing thermodynamic and structural properties of interacting many-body systems in arbitrary external potentials.…
Inspired by the synthesis of the high-pressure Fm-3m LaH10 superconducting superhydride, systematic density functional theory (DFT) calculations are performed to study ternaries that could be derived from it by replacing two of the hydrogen…
The experimental determination of the superconducting transition requires the observation of the emergence of zero-resistance and perfect diamagnetism state. Based on the close relationship between superconducting transition temperature…
High performance computing (HPC) is a powerful tool to accelerate the Kohn-Sham density functional theory (KS-DFT) calculations on modern heterogeneous supercomputers. Here, we describe a massively extreme-scale parallel and portable…
We perform high-throughput first-principles computations to search the high Curie temperature ($T_{\rm C}$) two-dimensional ferromagnetic (2DFM) materials. We identify 79 2DFM materials and calculate their $T_{\rm C}$, in which Co$_2$F$_2$…
Two-dimensional (2D) materials and Transition Metal Dichalcogenides (TMD) in particular are at the forefront of nanotechnology. To tailor properties for engineering applications, alloying strategies used for bulk metals in the last century…
Understanding many processes, e.g. fusion experiments, planetary interiors and dwarf stars, depends strongly on microscopic physics modeling of warm dense matter (WDM) and hot dense plasma. This complex state of matter consists of a…
A computational approach combining dispersion-corrected density functional theory (DFT) and classical molecular dynamics is employed to characterize the geometrical and thermo-mechanical properties of a recently proposed 2D transition metal…
We report on successful synthesis under high pressure of a series of polycrystalline GdFeAs O_{1-x}F_x high-Tc superconductors with different oxygen deficiency x=0.12 - 0.16 and also with no fluorine. We have found that the high-pressure…
Superconductivity is a remarkable phenomenon in condensed matter physics, which comprises a fascinating array of properties expected to revolutionize energy-related technologies and pertinent fundamental research. However, the field faces…
We study the accuracy of Kohn-Sham density functional theory (DFT) for warm- and hot-dense matter (WDM and HDM). Specifically, considering a wide range of systems, we perform accurate ab initio molecular dynamics simulations with…
The high critical superconducting temperatures ($T_c$s) of metal hydride phases with clathrate-like hydrogen networks have generated great interest. Herein, we employ the Density Functional Theory-Chemical Pressure (DFT-CP) method to…