Exploring Physical Properties of Tantalum Carbide at High Pressure and Temperature

NbB12−: a new member of half-sandwich type doped boron clusters with high stability

The global minimum structure of a NbB12− cluster of half-sandwich type.

CoB6 monolayer: A robust two-dimensional ferromagnet

New Theoretical Insights into the Crystal-Field Splitting and Transition Mechanism for Nd3+-Doped Y3Al5O12

Structural and Electronic Properties of Medium-Sized Aluminum-Doped Boron Clusters AlBn and Their Anions

Structural evolution and electronic properties of medium-sized boron clusters doped with scandium

Exhaustive exploration of MgBn (n = 10–20) clusters and their anions

An unexpected tubular-shaped MgB18 cluster is identified for the first time in alkaline-earth metal-doped boron clusters.

Micromechanism study on electronic and magnetic properties of silicene regulated by oxygen

Exploration of high-pressure structural transition and electronic properties of BaFe2S3

High-Pressure Evolution of Crystal Bonding Structures and Properties of FeOOH

Probing the structural and electronic properties of zirconium doped boron clusters: Zr distorted B12 ligand framework

The lowest-energy structure ZrB12 shows that the dopant Zr atom breaks the triangle B3 present in other M@B12 clusters (M = Co, Rh, Ir) to form a quasi-linear B3 unit in the B12 motif and induce strong Zr–B interactions that enhance the stability of the neutral half-sandwich ZrB12 cluster.

Probing the Structural Evolution and Stabilities of Medium-Sized MoBn0/– Clusters

Deciphering the Microstructure and Energy-Level Splitting of Tm3+-Doped Yttrium Aluminum Garnet

Insights into the effects produced by doping of medium-sized boron clusters with ruthenium

The global-minimum structures of RuBn0/− (n = 9–20) clusters have been determined by the CALYPSO method combined with DFT calculations.

Prediction of Molybdenum Nitride from First-Principle Calculations: Crystal Structures, Electronic Properties, and Hardness

Geometric Structures and Electronic Properties of AlnV0/– (n = 5–14) Clusters: Photoelectron Spectroscopy and Theoretical Calculations

Probing the Structural and Electronic Properties of Dirhenium Halide Clusters: A Density Functional Theory Study

Structural and electronic properties of MnSi under high pressure: A first-principles calculation

Rare Helium-Bearing Compound FeO2He Stabilized at Deep-Earth Conditions

Evolution of the Structural and Electronic Properties of Medium-Sized Sodium Clusters: A Honeycomb-Like Na20 Cluster

Prediction of Novel High-Pressure Structures of Magnesium Niobium Dihydride

Iron-based magnetic superhalogens with pseudohalogens as ligands: An unbiased structure search

Structure and luminescence properties of a Nd3+ doped Bi4Ge3O12 scintillation crystal: new insights from a comprehensive study

We have, for the first time, identified a unique semiconducting phase of the R3 space group where impurity Nd3+ ions occupy exactly the host Bi3+ ion sites with trigonal symmetry.

Theoretical investigation of the electronic structure and luminescence properties for NdxY1−xAl3(BO3)4 nonlinear laser crystal

Our study firstly identifies a stable configuration with C2 space group for a Nd-doped YAB crystal.

Prediction of the Iron-Based Polynuclear Magnetic Superhalogens with Pseudohalogen CN as Ligands

Structural Stability and Evolution of Medium-Sized Tantalum-Doped Boron Clusters: A Half-Sandwich-Structured TaB12 – Cluster

Probing the Interactions of O2 with Small Gold Cluster AunQ (n = 2–10, Q = 0, −1): A Neutral Chemisorbed Complex Au5O2 Cluster Predicted

Prediction of hypervalent molecules: investigation on MnC (M = Li, Na, K, Rb and Cs; n = 1–8) clusters

The density of states (DOS) and electron localization function plots of the ground state Li6C cluster.

Novel structural phases and the electrical properties of Si3B under high pressure

Enthalpy curves relative to the P3̄1m phase of Si3B as a function of pressure ranging from 0 to 160 GPa.

A detailed investigation into the geometric and electronic structures of CoBQn (n = 2–10, Q = 0, −1) clusters

The size dependence of HOMO–LUMO energy gaps of Co doped boron clusters.

Structure and Electronic Properties of Neutral and Negatively Charged RhBn Clusters (n = 3–10): A Density Functional Theory Study

New insight into the structural evolution of PbTiO3: an unbiased structure search

The structural evolution of PbTiO3 has been investigated using the CALYPSO method in combination with density functional theory calculations.

Structural, electronic and elastic properties of the shape memory alloy NbRu: First-principle investigations

Probing the structural evolution of ruthenium doped germanium clusters: Photoelectron spectroscopy and density functional theory calculations

Probing the low-energy structures of aluminum–magnesium alloy clusters: a detailed study

The effect of Mg doping on the growth behavior and the electronic properties of aluminum clusters has been investigated theoretically using the CALYPSO (Crystal structure AnaLYsis by Particle Swarm Optimization) method in combination with density functional theory calculations.

Determination of the microstructure, energy levels and magnetic dipole transition mechanism for Tm3+doped yttrium aluminum borate

Yttrium aluminum borate (YAB) doped with rare-earth ions are promising materials for infrared lasers and self-frequency summing laser systems.

Deciphering the Structural Evolution and Electronic Properties of Magnesium Clusters: An Aromatic Homonuclear Metal Mg17 Cluster

Structural and Electronic Properties of Ruthenium-Doped Germanium Clusters

Structural Evolutions and Crystal Field Characterizations of Tm-Doped YAlO3: New Theoretical Insights

Insights into the geometries, electronic and magnetic properties of neutral and charged palladium clusters

Understanding the structural transformation, stability of medium-sized neutral and charged silicon clusters

Geometries, stabilities and fragmental channels of neutral and charged sulfur clusters: SnQ(n = 3–20, Q = 0, ±1)

We have performed unbiased searches for the global minimum structures of neutral and charged sulfur clusters relying on the CALYPSO method combined with DFT geometric optimization.

Exploration of stable stoichiometries, physical properties and hardness in the Rh–Si system: a first-principles study

Exploration of stable stoichiometries of the Rh–Si system.

Systematic theoretical investigation of geometries, stabilities and magnetic properties of iron oxide clusters (FeO)nμ(n = 1–8, μ = 0, ±1): insights and perspectives

The structural and magnetic properties of neutral and charged (FeO)nμ(n= 1–8,μ= 0, ±1) clusters have been studied using an unbiased CALYPSO structure searching method.

Ab-initio study of phase stability, elastic and thermodynamic properties of AlY alloy under pressure

Ab Initio Search for Global Minimum Structures of Pure and Boron Doped Silver Clusters

Systematic theoretical investigation of structures, stabilities, and electronic properties of rhodium-doped silicon clusters: Rh2Si n q (n = 1–10; q = 0, ±1)

A density functional study of small sized silver-doped silicon clusters: Ag2Sin (n = 1–13)

Structures, Stabilities, and Electronic Properties of Small-Sized Zr2Sin (n=1–11) Clusters: A Density Functional Study

Abstract Ab initio methods based on density functional theory at B3LYP level have been applied in investigating the equilibrium geometries, growth patterns, relative stabilities, and electronic properties of Zr2-doped Sin clusters. The optimisation results shown that the lowest-energy configurations for Zr2Sin clusters do not keep the corresponding silicon framework unchanged, which reflects that the doped Zr atoms dramatically affect the most stable structures of the Sin clusters. By analysing the relative stabilities, it is found that the doping of zirconium atoms reduces the chemical stabilities of silicon host. The Zr2Si4 and Zr2Si7 clusters are the magic numbers. The natural population and natural electronic configuration analyses indicated that the Zr atoms possess positive charge for n=1–6 and negative charge for n=7–11. In addition, the chemical hardness, chemical potential, infrared, and Raman spectra are also discussed.

Study of the Structural and Electronic Properties of Neutral and Charged Niobium-Doped Silicon Clusters: Niobium Encapsulated in Silicon Cages

Prediction of Stable Ruthenium Silicides from First-Principles Calculations: Stoichiometries, Crystal Structures, and Physical Properties

Novel high-pressure crystal structures of boron trifluoride

Structural, Stabilities, and Electronic Properties of Bimetallic Mg2-doped Silicon Clusters

The equilibrium geometries, relative stabilities, growth patterns, and electronic properties of magnesium-doped silicon clusters Mg

Structural Evolution of Carbon Dioxide under High Pressure

Ground-state structure determination and mechanical properties of palladium seminitride

Theoretical investigation on the structural and thermodynamic properties of FeSe at high pressure and high temperature

Determination of Structures, Stabilities, and Electronic Properties for Bimetallic Cesium-Doped Gold Clusters: A Density Functional Theory Study

Theoretical investigation on the high-pressure structural transition and thermodynamic properties of cadmium oxide

Characterization of the High-Pressure Structural Transition and Thermodynamic Properties in Sodium Chloride: A Computational Investigation on the Basis of the Density Functional Theory

Theoretical Investigation of Electron Paramagnetic Resonance Spectra and Local Structure Distortion for Mn2+Ions in CaCO3:Mn2+System:  A Simple Model for Mn2+Ions in a Trigonal Ligand Field

Algebraic dynamic investigation for heterotrinuclear spin cluster

Characterization of Electronic Transition Energies and Trigonal Distortion of the (FeO6)9-Coordination Complex in the Al2O3:Fe3+System:  A Simple Method for Transition-Metal Ions in a Trigonal Ligand Field