## What is/are First Principle Calculation?

First Principle Calculation - First-principle calculations elucidate how the RT-ALS process is overall exothermic in energy and only has a small reaction barrier, facilitating the reaction to occur at room temperature.^{[1]}The role of Ni substitution in electrode performance and NOx reduction mechanism were revealed by various experimental characterization and first-principle calculations.

^{[2]}The first-principle calculations also confirm that these newfound diffusion processes are energetically favored.

^{[3]}We illustrate this unique strategy by means of first-principle calculations of buckled hexagonal monolayers of SbBi and PbBi supported on Al2O3(0001).

^{[4]}The doping effects on the electronic states of two-dimensional Ga2O3 are investigated by first-principle calculations.

^{[5]}Furthermore, first-principle calculations were performed in both the gas and aqueous phase to determine the molecular-level interaction between the porous carbon and dopamine.

^{[6]}By means of first-principle calculations, we proposed a series of two-dimensional (2D) transition metal borides (MB) (M = Sc, Ti, V, Y, Zr, Nb, Mo, Hf, Ta and W) monolayer as NRR catalysts.

^{[7]}A combination of ex-situ X-ray diffraction, transition electron microscopy tests and first-principle calculations demonstrate a reversible transformation between Cu2Se and Cu exists in the discharge-charge process.

^{[8]}highlighted four different computational methods commonly utilized in the development of HEM compositions, including empirical models, first-principle calculations, CALPHAD, and machine learning.

^{[9]}The structural, electronic, and optical properties of fluorinated graphene under different hydrostatic pressures and thermodynamic properties under different temperatures have been studied using first-principle calculations.

^{[10]}In this paper, we investigate the structural, the electronic and the magnetic properties of the equiatomic quaternary Heusler alloy CoRuMnGe using the first-principle calculations.

^{[11]}In this paper, the electrical and optical properties of monolayer g-C3N4, WS2 (001), and g-C3N4/WS2 heterojunction were studied in detail based on the first-principle calculations, which have been proved that the g-C3N4/WS2 heterojunction has good photocatalytic performances by realizing the separation of the photo-generated charge carriers efficiently.

^{[12]}Furthermore, the first-principle calculation indicated the formation of strong chemical bond at the B4C/Al interface.

^{[13]}By performing the first-principle calculations, the adsorption behavior of nitrogen-based gases on substitutional doping of Platinum (Pt) atom on S-vacancy defective SnS2 system is investigated.

^{[14]}The first-principle calculations and structural analyses reveal that NLO properties, phase transitions, and incommensurate modulations are closely related to the [B(SO4)4]5- super-tetrahedral units with B-O-S bonding.

^{[15]}Using first-principle calculations, we demonstrate that the superaligned transition dipole moments are the key for the observed excellent polarized light emissions.

^{[16]}In this work, based on first-principle calculations, the structural, mechanical and phonons properties of binary intermetallic compound BaSn3 have been studied through the PBEsol-GGA scheme in the framework of DFT.

^{[17]}Herein, using first-principle calculations, stable ferromagnetic ordering and colorful electronic properties are established by constructing the VS2/C3N van der Waals (vdW) heterostructure.

^{[18]}Herein, adsorption of H2O molecules on s-triazine-based g-C3N4 was thoroughly studied by first-principle calculation.

^{[19]}By first-principle calculations, the accelerated oxidation rate of the SiC ceramics was attributed to weakened Si–O and Al–O bonds in the formed glassy scale, which were caused by hydroxide radicals from the water.

^{[20]}The results of first-principle calculation demonstrate that the deposited Ti atom prefers to combine to the central site of the graphite surface.

^{[21]}Here, we employ first-principle calculations to systematically investigate the potential application of FeS monolayer as anchoring material for Li-S batteries.

^{[22]}In this work, we investigated the electronic transport of in-plane (IP) heterojunctions based on Ti/WSSe and Sn/WSSe using first-principle calculations.

^{[23]}To reveal the underlying mechanism of the formation of sub-nanometer depth scratches, the interactions between particles and crystal surfaces during CMP are studied through Hertz theory and First-principle calculation.

^{[24]}The first-principle calculations were performed to elucidate the structure-property relationships.

^{[25]}By first-principle calculation, we systematically research the Dirac cone and quantum properties of CuP.

^{[26]}The structural, electronic, and optical properties of hydrogenated silicene have been studied under different pressures using first-principle calculations.

^{[27]}Besides, the nitrogen-/oxygen-doped carbon species exhibit strong chemisorptive interaction toward Mg atoms, providing preferential nucleation sites as demonstrated by first-principle calculation results.

^{[28]}First-principle calculation results reveal that N dopants play a bifunctional role of tuning the spin-state transition of Co(III) cations and increasing the electrical conductivity of LCO.

^{[29]}Based on first-principle calculations, we proposed a one two-dimensional (2D) blue AsP (b-AsP) monolayer as an ideal anode material for lithium/sodium-ion (Li/Na-ion) batteries for the first time.

^{[30]}Herein, we perform systematic first-principle calculations for monolayer GaN and ZnO by six different stacking styles.

^{[31]}Density functional-based first-principle calculation methods as well as reactive molecular dynamics methods are applied to study the mechanism of coating EDA molecules on pure α-phase boron nanoparticles (BNPs).

^{[32]}The experimental data is in excellent agreement with first-principle calculations.

^{[33]}The compound properties are evaluated from DFT first-principle calculations against those of the In- and Nb- isostructural analogs Pt2X17M3, X = Ga, In, M = Ta, Nb.

^{[34]}In this paper, first-principle calculations of (3,0) and (5,5) single-walled boron nitride nanotubes (BNNT) doped with X-atoms (X = Cu, Ag and Au), in the boron and the nitrogen sites are carried out.

^{[35]}In this work, we report first-principle calculations of the electrochemical properties of lithitated and delithiated LiMn[Formula: see text]Co[Formula: see text]BO[Formula: see text] ([Formula: see text], 0.

^{[36]}The roles of introducing vacancies and charge states for the electronic and magnetic properties of diamond with substitutional germanium (GeC) are studied by first-principle calculations.

^{[37]}By using first-principle calculations combined with the non-equilibrium Green’s function approach, we studied the spin caloritronic properties of zigzag graphene nanoribbons with a nanobubble at the edge (NB-ZGNRs).

^{[38]}performed first-principle calculations indicating that single rhodium atoms in a copper surface should be stable and selective for conversion of propane to propene and hydrogen.

^{[39]}Here, the crystal structure, luminescence, thermal quenching property, bandgap and structural rigidity of (Ba,Sr)3SiO5:Eu2+ were studied via Rietveld refinement, temperature-dependent photoluminescence spectra and first-principle calculations.

^{[40]}Herein, using the first-principle calculations, 2D BP monolayer with Dirac-type band structure is predicted to be a superior anode material with ultrahigh capacity for both Li/Na-ion batteries.

^{[41]}Here, we have performed a systematically study of the structural evolution and electronic features of Yb3+-doped Y2O3 crystal by using the CALYPSO method and first-principle calculations.

^{[42]}

## density functional theory

The first-principle calculations of the structural and electronic properties for a series of the Mn4+ doped A2SiF6 (A = K, Rb, Cs) phosphors within a density functional theory are performed to investigate influence of the first cation on the crystal field strength 10Dq and energy of the Mn4+ 2E→4A2 red emission transition.^{[1]}For this purpose, first-principle calculations within the Density Functional Theory method at the B3LYP level are implemented in the CRYSTAL14 code.

^{[2]}In this regard, density functional theory first-principle calculations associated with experimental study have synergistically examined two-dimensional (2D) magnesium hydroxide material with different layers and their adsorption toward cellobiose.

^{[3]}Herein, by means of first-principle calculations based on density functional theory (DFT), the electrochemical properties of monolayer VS2 (M-VS2), double-layer VS2 (D-VS2) and bulk VS2 (B-VS2) as electrode materials for Mg-ion batteries (MIBs) were comprehensively explored.

^{[4]}We perform first-principle calculations based on the full-potential linearized augmented plane wave (FP-LAPW) method within the density functional theory (DFT) using the general gradient approximation for the exchange and correlation potential (GGA-PBE).

^{[5]}First-principle calculations based on the density functional theory (DFT) method are adopted to investigate the influence of a strong electric field on the 7Be half-life.

^{[6]}Hydrogen storage on the Ca-decorated defective boron nitride nanosheets (BNNSs) is investigated by first-principle calculation based on density functional theory.

^{[7]}We present first-principle calculations of thermodynamic properties of MgO under pressure using density functional theory and quasi-harmonic approximation.

^{[8]}The structural, electronic, and magnetic properties of the ZnxNi1-xFe2O4 compound are studied using several theoretical methods such as first-principle calculations based on density functional theory (DFT+U), Monte Carlo simulations, High temperature series expansions(HTSE) combined with the Pade approximants(PA) and mean-field theory.

^{[9]}70%), using the first-principle calculations based on density functional theory with GGA + U.

^{[10]}Utilizing Boltzmann transport equations, structural, electronic, elastic, and thermoelectric properties, as well as thermodynamic stability of RhVSi and CoVSi half-Heusler compounds were investigated using the first-principle calculations in the framework of the density functional theory.

^{[11]}The origin of RT magnetism and observed transport properties have been investigated using a first-principle calculation based on density functional theory (DFT).

^{[12]}First-principle calculations, especially by the density functional theory (DFT), is used to study the structure and properties of oxygen/metal interfaces.

^{[13]}On the one hand, the thermodynamic mechanism of Ge film on Si substrate by First-principle calculation based on density functional theory; and then high-quality Ge films were achieved on Si substrate by the low temperature and high temperature two-step growth technique by molecular beam epitaxy accordingly.

^{[14]}The electronic structure of Rb2CaPO4F matrix was studied by the first-principle calculation on the basis of the density functional theory, revealing an appropriate direct band of 4.

^{[15]}We use the First-principle calculations based on Density Functional Theory, research defect formation energy, density of states, electron density and population analysis of Li–N co-doped ZnO under electrostatic field.

^{[16]}By performing a self-consistent first-principle calculation based on density functional theory combined with none-equilibrium Green's function (DFT-NEGF), we show that such a barrier-free TFET may reduce subthreshold swing below the classical limit while increase on-state current by diminishing tunneling barrier, which provides an promising route toward ultralow-power, highperformance carbon heterojunction electronics.

^{[17]}In this paper, the structural parameters and mechanical properties of Si, SiO x (0 < x < 2) and SiO2 during the lithiation reaction are studied by first-principle calculation based on density functional theory.

^{[18]}We performed density functional theory (DFT) based first-principle calculations to study the CS2 scavenger characteristics of zigzag nitride nanoribbons (ZXNNR, X = Ga/Al/B).

^{[19]}In this paper, first-principle calculation methods based on density functional theory are used to study the electronic structure of arsenic nitride nanoribbons (AsNNR), arsenic nitride nanoribbons passivated by hydrogen at the edges (HAsNNR), and arsenic nitride nanoribbons oxidized at the edges (OAsNNR).

^{[20]}The experiments are confronted to first-principle calculations performed on the molecular junctions with the Non-Equilibrium Green's Function formalism combined with Density Functional Theory (NEGF/DFT).

^{[21]}First-principle calculation based upon the density functional theory (DFT) is the first time to explicate the energy band and state density of the composite oxide of the TiO2-SrTiO3 with the appropriate model.

^{[22]}NO oxidation over LaMnO3(001) surface was studied using first-principle calculations based on density functional theory (DFT).

^{[23]}For the very first time, 14 different MoS2 polymorphs are proposed in this study and in-depth analysis of these polymorphs are carried out by employing first-principle calculations based on density functional theory (DFT).

^{[24]}In this study, the lattice dynamics and thermal characteristics of thorium dioxide are calculated using the first-principle calculations based on the density functional theory (DFT).

^{[25]}First-principle calculations within the density functional theory framework are used to study the probability of electron capture of the 7Be nucleus.

^{[26]}In this paper, the structural stability, electronic, optical, mechanical, and thermal properties of diphenylacetylene-based graphyne (DPAG) nanosheet are investigated using first-principle calculations based on density functional theory (DFT).

^{[27]}The static energetics of a wide variety polytypes for 17 kinds of metallic elements is systematically evaluated based on the computational method coupled with three theoretical tools (PGA: polytype generation algorithm; FPC-DFT: first-principle calculations based on the density functional theory; and ANNNI: axial next-nearest-neighbor Ising model).

^{[28]}In this paper, the physical properties of the graphene/As-F hetero-bilayer are investigated using first-principle calculations on the basis of density functional theory.

^{[29]}The second part emphasizes the theoretical studies conducted using density functional theory (DFT)-based first-principle calculation or molecular dynamics (MD) simulation to provide a deeper insight into structural, thermodynamic, and proton conduction parameters, especially for doping mechanism, proton trapping, and proton diffusion properties of BZO perovskite.

^{[30]}The structure stability and electronic and optical properties of a series of Au@ZnS core–shell nanocomposites with different sizes were investigated theoretically by first-principle calculation based on density functional theory (DFT).

^{[31]}Magnetic phase stability and electronic properties of Gd-doped Mg2X (X=Si, Ge and Sn) were investigated by first-principle calculations based on density functional theory.

^{[32]}Thus, the first-principle calculation at the density functional theory level was carried out for different low-index surfaces of β-ZnMoO4, specifically (001), (010), (110), (011), (101), and (111), and the surface energy values (Esurf) were reported.

^{[33]}To complement and rationalize the experimental results, first-principle calculations, based on density functional theory, are carried out to obtain the formation energies of the In2O3 and bcc- and rh-In2O3-doped phases, their geometry and electronic properties.

^{[34]}

## electronic band structure

The electronic band structures, partial density of states, and refractive indices of Li3K9Gd3(BO3)7 were investigated via the first-principle calculations.^{[1]}With the use of the first-principle calculations of the electronic band structure, optical absorption and vacancy formation energy it was shown that the reason of the band gap narrowing is the appearance of vacancies in the CdO oxygen sublattice, the concentration of which grows with increasing annealing temperature.

^{[2]}Using the first-principle calculations, we study the electronic band structure, density of state (DOS), effective mass, quantum capacitance, transmission spectrum, and current–voltage characteristic of armchair silicene nanoribbons (ASiNRs) doped with aluminum (Al) and phosphorus (P) atoms.

^{[3]}The outstanding properties are further analyzed based on the results of first-principle calculations, including electronic band structure and free energies for the oxygen evolution reaction process.

^{[4]}Asymmetric splitting into two portions with different volumes and H concentrations was observed on analysis of thermomagnetization curves, and this asymmetric growth was determined, using first-principle calculations, to be correlated with the electronic band structure.

^{[5]}

## scanning tunneling microscopy

Here, we report a direct probe of the interfacial electronic structures of a crystalline monolayer (ML) perylene-3,4,9,10-tetracarboxylic-dianhydride (PTCDA)/ML-WSe2 HJ using scanning tunneling microscopy, photoluminescence, and first-principle calculations.^{[1]}Using scanning tunneling microscopy and scanning tunneling spectroscopy (STS) measurements, in combination with first-principle calculations, we identify and characterize five common surface and subsurface point defects.

^{[2]}We investigate the Ti-doping effect on the charge density wave (CDW) of 1T-TaS2 by combining scanning tunneling microscopy (STM) measurements and first-principle calculations.

^{[3]}

## vacancy formation energy

First-principle calculations further suggest that the compressive strain in LSC nanofibers effectively shortens the distance between the Co 3d and O 2p band center and lowers the oxygen vacancy formation energy.^{[1]}Our first-principle calculations show that Ag is a promising substitute for the Fe site, resulting in a reduced oxygen vacancy formation energy compared with the pristine BaFeO 3 − δ.

^{[2]}