相关论文: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…

Optical spectroscopy, X-ray diffraction measurements, density functional theory (DFT) and density functional theory + embedded dynamical mean field theory (DFT+eDMFT) have been used to characterize structural and electronic properties of…

Lattice thermal conductivity of Cu$_2$O was studied using ab initio density functional methods. The performance of generalized gradient approximation, GGA-PBE, and PBE0 exchange-correlation functionals was compared for various electronic…

A new ternary intermetallic compound $\mathrm{Pr_2Rh_2Ga}$ was synthesized by arc-melting and was characterized by powder X-ray diffraction (PXRD), magnetization, heat capacity $\mathrm{C}_p(\textit{T})$, and electrical resistivity…

The ab-initio phase diagram of dense hydrogen is very sensitive to errors in the treatment of electronic correlation. Recently, it has been shown that the choice of the density functional has a large effect on the predicted location of both…

The Fe$_{n}$GeTe$_{2}$ systems are newly discovered two-dimensional van-der-Waals materials, exhibiting magnetism at room temperature. The sub-systems belonging to Fe$_{n}$GeTe$_{2}$ class are special because they show site-dependent…

Accurate low-order structure factors (Fg) measured by quantitative convergent beam electron diffraction (QCBED) were used for validation of different density functional theory (DFT) approximations. 23 low-order Fg were measured by QCBED for…

We calculate properties like equilibrium lattice parameter, bulk modulus and monovacancy formation energy for nickel (Ni), iron (Fe) and chromium (Cr) using Kohn-Sham density functional theory (DFT). We compare relative performance of local…

Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…

Computational chemistry is a powerful tool for the discovery of novel materials. In particular, it is used to simulate ionic liquids in search of electrolytes for electrochemical applications. Herein, the choice of the computational method…

RuO$_{2}$ has been proposed as the prototypical altermagnetic material. However, several reports have recently questioned its intrinsic magnetic ordering, leading to conflicting findings, especially in thin film heterostructures pointing to…

SrTiO$_3$ is a model perovskite compound with unique properties and technological relevance. At 105 K it undergoes a transition from a cubic to a tetragonal phase with characteristic antiferrodistortive rotations of the TiO$_6$ octahedra.…

Density functional calculations are performed to investigate the phase transition in FeRh alloy. The effective exchange coupling, the critical temperature of magnetic phase transition and the adiabatic spin wave spectrum have been obtained.…

Transition metal (TM) oxides play an increasingly important role in technology today including applications such as catalysis, solar energy harvesting, and energy storage. In many of these applications, the details of their electronic…

The density functional theory (DFT) approximations that are the most accurate for the calculation of band gap of bulk materials are hybrid functionals like HSE06, the MBJ potential, and the GLLB-SC potential. More recently, generalized…

We employ metadynamics simulations to calculate the free energy landscape of thin ferromagnetic films and perform a systematic study of the temperature dependence of magnetic anisotropy and of the spin-reorientation transitions. By using a…

Altermagnetism is a novel magnetic phase combining characteristics of both antiferromagnetism and ferromagnetic ordering. Despite growing theoretical interest in altermagnetic materials, reports of experimentally verified high Neel…

Due to its proximity to room temperature and demonstrated high degree of temperature tunability, the metamagnetic ordering transition in FeRh is attractive for novel high-performance computing devices seeking to use magnetism as the state…

Magnetic properties, heat capacity and magnetoresistance (MR) of polycrystalline GdRhGe are investigated. It shows two antiferromagnetic transitions, one at T1=31.8 K and the other at T2=24 K, and field induced metamagnetic transition over…

We combine a regularized variant of the strongly constrained and appropriately normed semilocal density functional [J. Sun, A. Ruzsinszky, and J. P. Perdew, Phys. Rev. Lett. 115, 036402 (2015)] with the latest generation semi-classical…

The accuracy of applying density functional theory to noncovalent interactions is hindered by errors arising from low-density regions of interaction-induced change in the density gradient, error compensation between correlation and exchange…