Related papers: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…
We measure transport through a Ga[Al]As heterostructure at temperatures between 0.1 K and 30 K. Increasing the temperature enhances the electron-electron scattering rate and viscous effects in the two-dimensional electron gas arise. To…
We have investigated the magnetic properties of Fe, Co, and Ni at finite temperatures on the basis of the first-principles dynamical coherent potential approximation (CPA) in order to clarify the role of the exchange interaction energy…
We demonstrate an innovative multifunctional artificial material that combines exotic metamaterial properties and the environmentally responsive nature of phase change media. The tunable metamaterial is designed with the aid of two…
We have studied the effect of Fe addition on the structural and magnetic transitions in the magnetic shape memory alloy Ni-Mn-Ga by substituting systematically each atomic species by Fe. Calorimetric and AC susceptibility measurements have…
Employing first-principles electronic structure calculations in conjunction with the frozen-magnon method we study the effective exchange interactions and spin waves in local moment ferromagnets. As prototypes we have chosen three…
Experimental studies of the oxygen reduction reaction (ORR) at nitrogen doped graphene electrodes have reported a remarkably low overpotential, on the order of 0.5 V, similar to Pt based electrodes. Theoretical calculations using density…
We study thermodynamic properties of the one-dimensional Heisenberg ferrimagnet with antiferromagnetically exchange-coupled two kinds of spins 1 and 1/2. The specific heat and the magnetic susceptibility are calculated employing a modified…
Recently, Tao and Mo (TM) proposed an accurate all-purpose nonempirical meta-generalized gradient approximation (meta-GGA). The exchange part was derived from the density matrix approximation, while the correlation part is based on a…
In this article, we use hybrid density functional (HSE06) to study the crystal and electronic structures and optical properties of well known phase change memory material $\mathrm{Ge_{2}Sb_{2}Te_{5}}$. We calculate the structural…
This work addresses a longstanding theoretical discrepancy using Density Functional Theory (DFT) with experimental observations of CO binding trends on electrocatalytically relevant metals for the CO2 reduction reaction (CO2RR). By…
The magnetocaloric effect or "magnetic Gr\"uneisen ratio" $\Gamma_H=T^{-1}(dT/dH)_S$ quantifies the cooling or heating of a material when an applied magnetic field is changed under adiabatic conditions. Recently this property has attracted…
We perform a computational screening for two-dimensional magnetic materials based on experimental bulk compounds present in the Inorganic Crystal Structure Database and Crystallography Open Database. A recently proposed geometric descriptor…
Modern advances in generating ultrabright electron beams have unlocked unprecedented experimental advances based on synchrotron radiation. Current challenges lie in improving the quality of electron sources with novel photocathode materials…
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…
MnSiN$_2$ is a transition metal nitride with Mn and Si ions displaying an ordered distribution on the cation sites of a distorted wurtzite-derived structure. The Mn$^{2+}$ ions reside on a 3D diamond-like covalent network with strong…
Two-dimensional (2D) van der Waals ferromagnets have potential applications as next-generation spintronic devices and provide a platform to explore the fundamental physics behind 2D magnetism. The dual nature (localized and itinerant) of…
The presence of defects strongly influences semiconductor behavior. However, predicting the electronic properties of defective materials at finite temperatures remains computationally expensive even with density functional theory due to the…
A combination of systematic density functional theory (DFT) calculations and machine learning techniques has a wide range of potential applications. This study presents an application of the combination of systematic DFT calculations and…
Neutron diffraction measurements on a high quality single crystal of CeAu2Ge2 reveal two new magnetic structures that coexist with commensurate long range antiferromagnetic order below the Neel temperature T_N ~ 14 K. The new magnetic…
A comprehensive experimental and theoretical study of the low temperature properties of GdCoIn$_5$ was performed. Specific heat, thermal expansion, magnetization and electrical resistivity were measured in good quality single crystals down…