Mechanical, optoelectronic and thermoelectric properties of the transition metal oxide perovskites YScO3 and LaScO3: first principle calculation
In this paper, we report a density functional theory (DFT) calculation study based on the full
potential linear augmented plane wave (FP-LAPW) to discuss the mechanical stability as …
potential linear augmented plane wave (FP-LAPW) to discuss the mechanical stability as …
Systematic Improvement of Quantum Monte Carlo Calculations in Transition Metal Oxides: sCI-Driven Wavefunction Optimization for Reliable Band Gap Prediction
Accurate determination of the electronic properties of correlated oxides remains a significant
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
challenge for computational theory. Traditional Hubbard-corrected density functional theory …
Benchmarking fundamental gap of Sc2C (OH) 2 MXene by many-body methods
Sc 2 C (OH) 2 is a prototypical non-magnetic member of MXenes, a promising transition-
metal-based 2D material family, with a direct bandgap. We provide here a benchmark of its …
metal-based 2D material family, with a direct bandgap. We provide here a benchmark of its …
[HTML][HTML] Fundamental gap of fluorographene by many-body GW and fixed-node diffusion Monte Carlo methods
Fluorographene (FG) is a promising graphene-derived material with a large bandgap.
Currently existing predictions of its fundamental gap (Δ f) and optical gap (Δ opt) significantly …
Currently existing predictions of its fundamental gap (Δ f) and optical gap (Δ opt) significantly …
High-Mobility Field-Effect Transistor Using 2-Dimensional Electron Gas at the LaScO3/BaSnO3 Interface
A 2-dimensional electron gas (2DEG) system with high mobility was discovered at the
interface of two perovskite oxides: a polar orthorhombic perovskite LaScO3 and a nonpolar …
interface of two perovskite oxides: a polar orthorhombic perovskite LaScO3 and a nonpolar …
Cohesion and excitations of diamond-structure silicon by quantum Monte Carlo: Benchmarks and control of systematic biases
We have carried out quantum Monte Carlo (QMC) calculations of silicon crystal focusing on
the accuracy and systematic biases that affect the electronic structure characteristics. The …
the accuracy and systematic biases that affect the electronic structure characteristics. The …
A new generation of effective core potentials: Selected lanthanides and heavy elements
We construct correlation-consistent effective core potentials (ccECPs) for a selected set of
heavy atoms and f elements that are currently of significant interest in materials and …
heavy atoms and f elements that are currently of significant interest in materials and …
Structural phase transitions of LaScO3 from first principles
We report a density functional theory study of LaScO 3 perovskite using the SCAN meta-
GGA potential. LaScO 3 is of interest for applications such as hydrogen gas sensors …
GGA potential. LaScO 3 is of interest for applications such as hydrogen gas sensors …
Towards improved property prediction of two-dimensional (2D) materials using many-body Quantum Monte Carlo methods
The field of two-dimensional (2D) materials has grown dramatically in the last two decades.
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …
2D materials can be utilized for a variety of next-generation optoelectronic, spintronic, clean …
Assessing the accuracy of compound formation energies with quantum Monte Carlo
Accurately predicting the formation energy of a compound, which describes its
thermodynamic stability, is a key challenge in materials physics. Here, we employ a many …
thermodynamic stability, is a key challenge in materials physics. Here, we employ a many …