相关论文: Evaluating SCAN and r$^2$SCAN meta-GGA functionals…
The discovery of ferromagnetism in Mn doped GaAs [1] has ignited interest in the development of semiconductor technologies based on electron spin and has led to several proof-of-concept spintronic devices [2-4]. A major hurdle for realistic…
The quest for room-temperature nanoscale magnets remains a central challenge, driven by their promising applications in quantum technologies. Layered $4d$ and $5d$ transition metal oxides with high magnetic ordering temperatures offer…
In this work we report results of ferromagnetic resonance studies of a 6% 15 nm (Ga,Mn)As layer, deposited on (001)-oriented GaAs. The measurements were performed with in-plane oriented magnetic field, in the temperature range between 5K…
We assess the accuracy of common hybrid exchange-correlation (XC) functionals (PBE0, PBE0-1/3, HSE06, HSE03, and B3LYP) within Kohn-Sham density functional theory (KS-DFT) for the harmonically perturbed electron gas at parameters relevant…
We report results of the Raman measurements for SrRu$_2$O$_6$ having extraordinary high N$\acute{\textrm{e}}$el temperature for a layered material. No additional phonon modes were detected at the temperature of magnetic transition thus…
Recently, we introduced the screened-exchange range-separated hybrid (SE-RSH) functional to account for spatially dependent dielectric screening in complex materials. The SE-RSH functional has shown good performance in predicting the…
By incorporating the nonempirical SCAN semilocal density functional [Sun, Ruzsinszky, and Perdew, Phys. Rev. Lett. 115, 036402 (2015)] in the underlying expression of four existing hybrid and double-hybrid models, we propose one hybrid…
Ultrasonic velocity measurements on the magnetoelectric multiferroic compound CuFeO2 reveal that the antiferromagnetic transition observed at TN1 = 14 K might be induced by an R-3m -> C2/m pseudoproper ferroelastic transition (G. Quirion,…
Quantum spin Hall (QSH) insulators have attracted intensive experimental and theoretical studies due to their beneficial applications in spintronic devices. Density functional theory (DFT) meets challenges when describing the electronic…
Structural phase transitions in $f$-electron materials have attracted sustained attention both for practical and basic science reasons, including that they offer an environment to directly investigate relationships between structure and the…
Finite-temperature effects can be included by calculating the vibrations properties and this can greatly improve the fidelity of computational screening. An important challenge for DFT-based screening is the sensitivity of the predictions…
Hybrid devices based on spin-crossover (SCO)/2D heterostructures grant a highly sensitive platform to detect the spin transition in the molecular SCO component and tune the properties of the 2D material. However, the fragility of the SCO…
We study the momentum- and temperature dependencies of magnetic susceptibilities and magnetic exchange in paramagnetic fcc iron by a combination of density functional theory and supercell dynamical mean-field theory (DFT+DMFT). We find that…
Density functional theory (DFT) underpins modern atomistic simulations of transition-metal surfaces. It can predict key properties linked to catalytic performance, such as adsorption energies and barrier heights, enabling new paradigms in…
We present a study of the spin-1/2 Heisenberg chain with alternating ferro- and antiferromagnetic exchange, focusing on the role of the exchange couplings to cover both, dimer and Haldane limit. Employing a complementary combination of…
Among the various methods for treating magnetic models, the Self-Consistent Harmonic Approximation (SCHA) has successfully described ferro and antiferromagnetism in many different scenarios. In particular, the SCHA is a valuable and easy…
Reversible, diffusionless, first-order solid-solid phase transitions accompanied by caloric effects are critical for applications in the solid-state cooling and heat-pumping devices. Accelerated discovery of caloric materials requires…
Silicon undergoes a phase transition from the semiconducting diamond phase to the metallic beta-Sn phase under pressure. We use quantum Monte Carlo calculations to predict the transformation pressure and compare the results to density…
We use a previously proposed theory for the temperature dependence of tunneling magnetoresistance to shed light on ongoing efforts to optimize spin valves. First we show that a mechanism in which spin valve performance at finite…
Magnetocaloric effect (MCE) in TbCo2-xFex has been studied by dc magnetization measurements.On substituting Fe in TbCo2, not only the magnetic transition temperature is tuned to room temperature, but also the operating temperature range for…