相关论文: DFT insights into the new Hf-based chalcogenide MA…

Energy functionals serve as the basis for different models and methods in quantum and classical many-particle physics. Arguably, one of the most successful and widely used approaches in material science at both ambient and extreme…

We calculate the elastic properties of Janus transition metal dichalcogenide (TMD) nanotubes using first principles Kohn-Sham density functional theory (DFT). Specifically, we perform electronic structure simulations that exploit the cyclic…

Half-metallicity, low magnetic damping and high curie temperature (TC) are crucial for application in spintronics and full Heusler alloys in this regard exhibit remarkable properties. Herein, we have considered Co2FeAl (CFA) and Fe2CoAl…

Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti2CdN, in comparison with the isostructural and already synthesized phase,…

Taking into considerations the wide compositional stretch of Heusler alloys, the first principles density functional theory based calculations are excellently suitable for estimating the multifaceted properties of alkali metal based LiVSb…

Using first-principles density functional calculations, a systematic study on the elastic properties for all known superconducting MAX phases (Nb2SC, Nb2SnC, Nb2AsC, Nb2InC, Mo2GaC and Ti2InC) was performed. As a result, the optimized…

The elastic properties of URu$_2$Si$_2$ in the high-magnetic field region above 40 T, over a wide temperature range from 1.5 to 120 K, were systematically investigated by means of high-frequency ultrasonic measurements. The investigation…

The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions. These methods…

Two-dimensional transition metal di-chalcogenides (TMDCs) have shown great potential as good quality thermoelectric materials at high temperature since past few years due to their suitable band gap tunabilty, low dimensionality and…

The density functional theory (DFT) is used to investigate the mechanical properties of pure, fully hydrogenated, semi-hydrogenated, fully fluorinated, and semi-fluorinated germanene sheets, including Young's and bulk moduli, and plastic…

Two-dimensional (2D) transition metal dinitride (HfN2) has been studied for their optoelectronic, piezoelectric, and thermoelectric properties. Both monolayer and bilayer of HfN2 were studied using density functional theory (DFT) and…

In this paper, we have presented the density functional theory (DFT) based calculations performed within the first-principles pseudopotential method to investigate the physical properties of the newly discovered superconductor LaRu2As2 for…

By applying density functional theory (DFT) approximations, we present a first-principles investigation of elastic properties for the experimentally verified phases of a metallic perovskite LaNiO$_{3}$. In order to improve the accuracy of…

In the reported study we have investigated the robust phase stability, elasto-mechanical, thermophysical and magnetic properties of KVSb half Heusler compound by implementing density functional theory models in Wien2k simulation package.…

First-principles calculation has led to significant discoveries in materials science. Half heusler (HH) alloys, which are potential thermoelectric materials have demonstrated significant improvements in thermoelectric performance owing to…

We present the first experimental evidence for metallicity, superconductivity (SC) and the co-existence of charge density waves (CDW) in the quasi-one-dimensional material HfTe3. The existence of such phenomena is a typical characteristic…

Hybrid density functionals, which replaces a fraction of density functional theory (DFT) exchange with exact Hartree-Fock (HF) exchange, have been used to study the structural, magnetic, and electronic properties of delta-Plutonium. The…

PbTaSe2 is a non-centrosymmetric topological semimetal. In this work we have explored the structural, elastic, mechanical, bonding, electronic, acoustic, thermal, and optical properties of PbTaSe2. The electronic bond structure calculations…

First-principles density functional theory (DFT) calculations of Lu-H-N compounds reveal low-energy configurations of Fm$\overline{3}$m Lu$_{8}$H$_{23-x}$N structures that exhibit novel electronic properties such as flat bands, sharply…

High-throughput density functional theory (DFT) calculations allow for a systematic search for conventional superconductors. With the recent interest in two-dimensional (2D) superconductors, we used a high-throughput workflow to screen over…