材料科学
Grain boundaries (GBs) in complex oxides play critical roles in governing their functional properties, which are intrinsically linked to their three-dimensional (3D) atomic configurations and local chemical environments that can deviate…
Antiferromagnetic tunnel junctions (AFMTJs) can exhibit large tunneling magnetoresistance (TMR), making them promising candidates for ultrafast and field-robust spintronic devices. Here, we elucidate the role of band symmetry in governing…
Vacancy formation energetics fundamentally govern the structural integrity and catalytic behavior of metal surfaces. Contrary to conventional coordination-dependent broken-bond models, we identify an anomalous thermodynamic inversion on…
Conditional probability density functional theory has recently been used to derive the temperature dependence of the Perdew-Burke-Ernzerhof (PBE) generalized gradient approximation (GGA) for the exchange-correlation (XC) free energy. We…
Altermagnets with pronounced spin-splitting band structure, unconventional magnetic and crystal symmetries, and exotic magneto-transport properties have received immense interest in cutting-edge spintronics, materials science, and condensed…
High entropy alloys (HEAs) are promising magnetocaloric materials with tunable operating temperature conditions using compositional modifications. Here, we combine experiments and first principles based spin modelling to engineer…
The search for sustainable, high-performance cathodes has driven a growing interest in sodium superionic conductor (NASICON)-type phosphates for sodium-ion batteries (SIBs). To identify promising NASICONs containing earth-abundant…
Point defects play a key role in determining semiconductor properties, such as electrical conductivity and photoluminescence, and often enable functional behavior. Accurate first-principles supercell simulations of point defects require…
Altermagnetism is characterized by even-parity spin-momentum locking in spin-split bands despite zero net magnetization and negligible spin-orbit coupling. Here, we formulate a microscopic framework that links altermagnetic splitting in…
A GW-BSE approximation scheme is assessed by applying it to a model of asymmetric two-dimensional (2D) interacting electron system. The model is assumed to have a parabolic band characterized by two independent effective mass parameters. A…
Cross-functional fine-tuning of machine-learning interatomic potentials (MLIPs) is often treated as a relabeling problem, where configurations generated at one density-functional level are relabeled using a higher-fidelity target…
Sodium bismuth titanate (NBT) is a promising oxide-ion conductor,but its electrical conductivity is highly sensitive to small changes in A-site stoichiometry and processing history.This sensitivity can reduce sample-to-sample…
An efficient cooling effect is put forward, by means of external electric or magnetic fields along hysteresis loops. A simplified model of hysteresis is used for numerical illustration. The model is based upon a second-order expansion of…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
We perform hybrid density functional calculation to study the energetics, electronic properties, optical transitions, and migration barriers of native defects in CaWO$_4$. Oxygen and calcium vacancies are most likely to form in the absence…
BaTiO3 is a model ferroelectric perovskite whose properties are highly sensitive to local structure, defect chemistry, and dopant distribution. However, conventional diffraction mainly probes the average lattice and can miss subtle changes…
The nitrogen-vacancy (NV) center in diamond is the prototype quantum defect that enables a variety of diamond-based quantum technologies. However, charge-state instability and spectral diffusion, often induced by substitutional nitrogen…
Efficient electrochemical energy devices are vital to renewable energy technology, yet coordinating the effective flow of electrons, ions, and chemical species continues to be a major challenge. In conventional proton-exchange membrane fuel…
Based on detailed electronic structure and spectroscopy obtained using DFT-based many-body techniques, the redox behavior of Fe impurities in BaTiO$_3$ is investigated. It is observed that Fe impurities exhibit a mixed valence nature,…
Determining crystal structures from powder X-ray diffraction (PXRD) has been a significant challenge in materials science, particularly when experimental data contain noise or the target structure has a high complexity. While recent AI…