Magnetic insulators with strong perpendicular magnetic anisotropy (PMA) play a key role in explor... more Magnetic insulators with strong perpendicular magnetic anisotropy (PMA) play a key role in exploring pure spin current phenomena and developing ultralowdissipation spintronic devices, thereby it is highly desirable to develop new material platforms. Here we report epitaxial growth of La2/3Sr1/3MnO3 (LSMO)-SrIrO3 (SIO) composite oxide films (LSMIO) with different crystalline orientations fabricated by sequential two-target ablation process using pulsed laser deposition. The LSMIO films exhibit high crystalline quality with homogeneous mixture of LSMO and SIO at atomic level. Ferrimagnetic and insulating transport characteristics are observed, with the temperature-dependent electric resistivity well fitted by Mott variable-range-hopping model. Moreover, the LSMIO films show strong PMA. Through further constructing all perovskite oxide heterostructures of the ferrimagnetic insulator LSMIO and a strong spin-orbital coupled SIO layer, pronounced spin Hall magnetoresistance (SMR) and spin Hall-like anomalous Hall effect (SH-AHE) were observed. These results illustrate the potential application of the ferrimagnetic insulator LSMIO in developing all-oxide ultralow-dissipation spintronic devices.
Flexible magnetic materials with robust and controllable perpendicular magnetic anisotropy (PMA) ... more Flexible magnetic materials with robust and controllable perpendicular magnetic anisotropy (PMA) are highly desirable for developing flexible high-performance spintronic devices. However, it is still challenge to fabricate PMA films on polymers directly. Here, we report a facile method for synthesizing single-crystal freestanding SrRuO3 membranes with controlled crystal structure and orientation using water-soluble Ca3-xSrxAl2O6 sacrificial layers. Through cooperative effect of crystal structure and orientation, flexible membranes reveal highly tunable magnetic anisotropy from in-plane to out-of-plane with a remarkable PMA energy of 7 × 106 erg·cm−3. First-principle calculations reveal that the underlying mechanism of PMA modulation is intimately correlated with structure-controlled Ru 4d-orbital occupation, as well as spin-orbital matrix element differences, dependent on the crystal orientation. In addition, even after 10,000 bending cycles, the PMA keeps stable, indicating a robus...
Highly crystalline CoFeMoB4 synthesized by high-pressure and high-temperature method boosts the O... more Highly crystalline CoFeMoB4 synthesized by high-pressure and high-temperature method boosts the OER performance by synergistic effect of Co2+ and Fe3+ ions from the amorphous clusters and ultra-small grains at the surface layer.
Abstract Tailoring the architecture is of great significance for developing and designing highly ... more Abstract Tailoring the architecture is of great significance for developing and designing highly active non-noble metal-based electrocatalysts for hydrogen evolution reaction (HER). Here, the architecture of the precursor was improved by alkali etching after the introduction of Prussian blue analogue (PBA). The coral-like precursor was transformed into bimetallic phosphide via phosphating. Detailed investigation disclares that the introduction of PBA could dramatically improves the electrochemical surface area of the material, and the abundant active site could be obtained via alkali etching. In addition, the removal of amorphous carbon may be the main reason for the enhanced conductivity.
Manipulating magnetic anisotropy (MA) purposefully in transition metal oxides (TMOs) enables the ... more Manipulating magnetic anisotropy (MA) purposefully in transition metal oxides (TMOs) enables the development of oxide-based spintronic devices with practical applications. Here, we report a pathway to reversibly switch the lateral magnetic easy-axis via interfacial oxygen octahedral coupling (OOC) effects in 3d-5d tricolor superlattices, i.e. [SrIrO3,mRTiO3,SrIrO3,2La0.67Sr0.33MnO3]10 (RTiO3: SrTiO3 and CaTiO3). In the heterostructures, the anisotropy energy (MAE) is enhanced over one magnitude to ~10 6 erg/cm 3 compared to La0.67Sr0.33MnO3 films. Moreover, the magnetic easy-axis is reversibly reoriented between (100)and (110)-directions by changing the RTiO3. Using first-principles density functional theory calculations, we find that the SrIrO3 owns a large single-ion anisotropy due to its strong spin-orbit interaction. This anisotropy can be reversibly controlled by the OOC, then reorient the easy-axis of the superlattices. Additionally, it enlarges the MAE of the films via the cooperation with a robust orbital hybridization between the Ir and Mn atoms. Our results indicate that the tricolor superlattices consisting of 3d and 5d oxides provide a powerful platform to study the MA and develop oxide-based spintronic devices.
First principles investigations are conducted to explore the NaCl to CsCl phase transition of Sr ... more First principles investigations are conducted to explore the NaCl to CsCl phase transition of Sr 2 PdO 3 and to predict the similar transition of the Ruddlesden-Popper type layered perovskite Sr 2 TiO 4. Our results established that a first-order phase transition from Immm phase to Ammm phase of Sr 2 PdO 3 occurs at around 30.6 GPa, being in good accordant with the experimental data (29 GPa). More interesting, the analogous topotactic structural phase transition from I4/mmm phase to orthorhombic Cmcm one is predicted to take place at about 66.6 GPa in Sr 2 TiO 4 , and associated with the increase of oxygen anion coordination number around strontium cation from nine to ten. Compared to the case of Sr 2 PdO 3 with MO 4 square planar motif, the influence of the occupancy of the vacant apical oxygen on the critical transition pressure has been deliberated. As far as we know, the I4/mmm/Cmcm transition in Sr 2 TiO 4 has not been subject to detailed experimental high pressure studies yet. Furthermore, Sr 2 TiO 4 is a prototypical Ruddlesden-Popper type perovskite, thus, this typical phase transition is probably ubiquitous in many compounds. We hope our results will motivate further studies, theoretical and/or experimental, on the high pressure behavior of the Ruddlesden-Popper series of layered perovskites.
Abstract Herein the structural versatility is allowed to correlate with electrocatalytic properti... more Abstract Herein the structural versatility is allowed to correlate with electrocatalytic properties of the perovskites. We report LnBaCo2O5+δ (Ln = lanthanide) perovskites as highly active electrocatalysts for hydrogen evolution reaction (HER). The tolerance factor (tf) and O p/Co d-band centers are proposed to be efficient descriptors for addressing their electrochemical performance. The tf endows the HER activity/stability with a volcano shape for our synthesized double/simple perovskites. The O p/Co d-band centers locating far from the Fermi level (EF) results in the best activity of LaBaCo2O5+δ among the LnBaCo2O5+δ perovskites. The outstanding stability can be explained by having the O p/Co d-band centers neither close to nor far from the EF. The maximum HER activity benefits from optimal free energy combination for the adsorption/dissociation of H2O and desorption of –OH/H*. The proper tf values and O p/Co d-band centers may realize synergistic interplay, which is crucial to reasonably design the oxide materials.
Abstract Electrocatalytic nitrogen fixation under ambient conditions represents an energy-saving ... more Abstract Electrocatalytic nitrogen fixation under ambient conditions represents an energy-saving sustainable alternative strategy to the energy-consuming traditional Haber–Bosch process toward ammonia synthesis. However, the traditional electrocatalysts for nitrogen reduction reaction (NRR) often suffer low selectivity and low activity. From quantum-mechanical calculations, we obtain a benefit clue that the Ni atom adsorbed by the first hydrogen ion in the catalyst exhibits selectivity for the adsorption of N2 and other H atoms, and it preferentially adsorbs N2 molecules. Thus, we propose an interfacial engineering strategy to simultaneously accelerate selectivity and activity using metal/metal hydroxide. The remarkable activity of metal/metal hydroxide originates from its synergized water dissociation and unique hydrogenation pathway of metal hydride. The priority absorption of the N2 suppresses the competitive hydrogen evolution reaction and accelerates the kinetics to generate ∗N2H: ∗H + N2 → ∗N2H, which a is rate-limiting step for NH3 synthesis. Using Ni/NiFe–OH as prototypes, here we show that selectivity and catalytic activity are simultaneously enhanced, surprisingly, in simple inorganic hybrid and confers exceptionally Faradaic efficiency of 23.34% and NH3 yield 19.74 μg h−1 cm−2 at −0.15 V versus reversible hydrogen electrode (RHE) in 0.5 M KOH electrolyte under ambient conditions. The long-term durability is also excellent. This work provides a possibility for the rational design of efficient electrocatalysts for N2 electrochemical reduction with a large-scale production.
Hydrogen peroxide (H 2 O 2) is a highly effective, green oxidant that has been widely used in man... more Hydrogen peroxide (H 2 O 2) is a highly effective, green oxidant that has been widely used in many chemical industries. Two coverage-dependent models are built in micro-kinetic study and successfully applied to investigate the direct H 2 O 2 synthesis mechanism from hydrogen and oxygen on Pd(111) surface. The computational results from both models show that the selectivity to H 2 O 2 can reach 99%, which takes advantage of the repulsion effects between the adsorbates and O* on the surface. H 2 O 2 comes from the sequential hydrogenation of O 2 and H 2 O as the by-product is dominantly from H 2 O 2 * decomposition. Therefore, how to inhibit H 2 O 2 * decomposition is the key step to achieve high selectivity on Pd(111) surface. Both models show H 2 O generation with higher apparent activation energy compared to H 2 O 2 formation, indicating that low temperature will benefit selectivity to H 2 O 2. The calculated apparent activation energies are 22.30 kJ mol −1 for H 2 O 2 formation and 48.67 kJ mol −1 for H 2 O generation by the standard method, which agrees well with the experimental observations. It indicates that the coverage-dependent micro-kinetic study is a feasible method to investigate reaction mechanisms on various surfaces.
The approach of conveyed figuring, data proprietors are awakened to outsource their brain bogglin... more The approach of conveyed figuring, data proprietors are awakened to outsource their brain boggling data organization structures from neighbourhood goals to business open cloud for remarkable versatility and money related save stores. In any case, for guaranteeing data assurance, tricky data must be encoded before outsourcing, which obsoletes customary data use in perspective of plaintext catchphrase look. In this way, enabling an encoded cloud data look for organization is of focal criticalness. Considering the broad number of data customers and reports in cloud, it is basic for the chase organization to allow multi-watchword question and give result similarity situating to meet the convincing data recuperation require.
Numerous experiments have demonstrated that an appropriate electronic configuration can effective... more Numerous experiments have demonstrated that an appropriate electronic configuration can effectively activate the electrocatalytic activity.
In this paper, we forecast the real price of crude oil via a robust loss function (Huber), with r... more In this paper, we forecast the real price of crude oil via a robust loss function (Huber), with regularization constraints including LASSO, Ridge, and Elastic Net. These modifications are designed to avoid problems with overfitting and improve out-of-sample predictive performance. The efficient implementation of penalized regression for Huber losses is supported by the accelerated proximal gradient algorithm. Our results indicate that equal-weight mean combinations based on robust parameter design and parameterization penalties can outperform the benchmark no-change model at all horizons (up to two years). We also find that combinations of forecasts from robust penalized models can significantly outperform those based on OLS in horizons of longer than three months. These models have consistent and significantly higher directional accuracy than the no-change model, with success ratios of up to 63.9%.
The structural evolution, electronic and magnetic properties of the high-pressure nonpolar orthor... more The structural evolution, electronic and magnetic properties of the high-pressure nonpolar orthorhombic phase (orthorhombic, space group Pnma) and the LiNbO 3-type (rhombohedral, space group R3c) InFeO 3 have been explored via first-principles calculations. Furthermore, the ferroelectric properties of the LiNbO 3-type phase have been revisited thoroughly. First of all, the nonpolar orthorhombic phase crystallized within Pnma space group was theoretically recognized. Secondly, the results reasonably reproduced the pressure-induced R3c → Pnma structural phase transition, which is in fair agreement with the experimental observation that the LiNbO 3type phase can be achieved from the decompression of the high pressure perovskite phase. In addition, the electric polarization for the non-centrosymmetric LiNbO 3-type within the G-type antiferromagnetic ground state is evaluated to be 86.5 μC/cm 2 by means of the Berry phase formula. More interestingly, in conjunction with the geometric factor, an additional mechanism behind the ferroelectric displacement is clarified as the strong chemical bonding between the In 5s and O 2p orbitals, i.e., the hidden tendency to create space for the unoccupied antibonding states, independent of whether the cation is an s 0 or s 2 configuration, and is manifested in terms of the analysis of Born effective charges, potential energy surfaces, charge density isosurfaces.
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
Magnetic insulators with strong perpendicular magnetic anisotropy (PMA) play a key role in explor... more Magnetic insulators with strong perpendicular magnetic anisotropy (PMA) play a key role in exploring pure spin current phenomena and developing ultralowdissipation spintronic devices, thereby it is highly desirable to develop new material platforms. Here we report epitaxial growth of La2/3Sr1/3MnO3 (LSMO)-SrIrO3 (SIO) composite oxide films (LSMIO) with different crystalline orientations fabricated by sequential two-target ablation process using pulsed laser deposition. The LSMIO films exhibit high crystalline quality with homogeneous mixture of LSMO and SIO at atomic level. Ferrimagnetic and insulating transport characteristics are observed, with the temperature-dependent electric resistivity well fitted by Mott variable-range-hopping model. Moreover, the LSMIO films show strong PMA. Through further constructing all perovskite oxide heterostructures of the ferrimagnetic insulator LSMIO and a strong spin-orbital coupled SIO layer, pronounced spin Hall magnetoresistance (SMR) and spin Hall-like anomalous Hall effect (SH-AHE) were observed. These results illustrate the potential application of the ferrimagnetic insulator LSMIO in developing all-oxide ultralow-dissipation spintronic devices.
Flexible magnetic materials with robust and controllable perpendicular magnetic anisotropy (PMA) ... more Flexible magnetic materials with robust and controllable perpendicular magnetic anisotropy (PMA) are highly desirable for developing flexible high-performance spintronic devices. However, it is still challenge to fabricate PMA films on polymers directly. Here, we report a facile method for synthesizing single-crystal freestanding SrRuO3 membranes with controlled crystal structure and orientation using water-soluble Ca3-xSrxAl2O6 sacrificial layers. Through cooperative effect of crystal structure and orientation, flexible membranes reveal highly tunable magnetic anisotropy from in-plane to out-of-plane with a remarkable PMA energy of 7 × 106 erg·cm−3. First-principle calculations reveal that the underlying mechanism of PMA modulation is intimately correlated with structure-controlled Ru 4d-orbital occupation, as well as spin-orbital matrix element differences, dependent on the crystal orientation. In addition, even after 10,000 bending cycles, the PMA keeps stable, indicating a robus...
Highly crystalline CoFeMoB4 synthesized by high-pressure and high-temperature method boosts the O... more Highly crystalline CoFeMoB4 synthesized by high-pressure and high-temperature method boosts the OER performance by synergistic effect of Co2+ and Fe3+ ions from the amorphous clusters and ultra-small grains at the surface layer.
Abstract Tailoring the architecture is of great significance for developing and designing highly ... more Abstract Tailoring the architecture is of great significance for developing and designing highly active non-noble metal-based electrocatalysts for hydrogen evolution reaction (HER). Here, the architecture of the precursor was improved by alkali etching after the introduction of Prussian blue analogue (PBA). The coral-like precursor was transformed into bimetallic phosphide via phosphating. Detailed investigation disclares that the introduction of PBA could dramatically improves the electrochemical surface area of the material, and the abundant active site could be obtained via alkali etching. In addition, the removal of amorphous carbon may be the main reason for the enhanced conductivity.
Manipulating magnetic anisotropy (MA) purposefully in transition metal oxides (TMOs) enables the ... more Manipulating magnetic anisotropy (MA) purposefully in transition metal oxides (TMOs) enables the development of oxide-based spintronic devices with practical applications. Here, we report a pathway to reversibly switch the lateral magnetic easy-axis via interfacial oxygen octahedral coupling (OOC) effects in 3d-5d tricolor superlattices, i.e. [SrIrO3,mRTiO3,SrIrO3,2La0.67Sr0.33MnO3]10 (RTiO3: SrTiO3 and CaTiO3). In the heterostructures, the anisotropy energy (MAE) is enhanced over one magnitude to ~10 6 erg/cm 3 compared to La0.67Sr0.33MnO3 films. Moreover, the magnetic easy-axis is reversibly reoriented between (100)and (110)-directions by changing the RTiO3. Using first-principles density functional theory calculations, we find that the SrIrO3 owns a large single-ion anisotropy due to its strong spin-orbit interaction. This anisotropy can be reversibly controlled by the OOC, then reorient the easy-axis of the superlattices. Additionally, it enlarges the MAE of the films via the cooperation with a robust orbital hybridization between the Ir and Mn atoms. Our results indicate that the tricolor superlattices consisting of 3d and 5d oxides provide a powerful platform to study the MA and develop oxide-based spintronic devices.
First principles investigations are conducted to explore the NaCl to CsCl phase transition of Sr ... more First principles investigations are conducted to explore the NaCl to CsCl phase transition of Sr 2 PdO 3 and to predict the similar transition of the Ruddlesden-Popper type layered perovskite Sr 2 TiO 4. Our results established that a first-order phase transition from Immm phase to Ammm phase of Sr 2 PdO 3 occurs at around 30.6 GPa, being in good accordant with the experimental data (29 GPa). More interesting, the analogous topotactic structural phase transition from I4/mmm phase to orthorhombic Cmcm one is predicted to take place at about 66.6 GPa in Sr 2 TiO 4 , and associated with the increase of oxygen anion coordination number around strontium cation from nine to ten. Compared to the case of Sr 2 PdO 3 with MO 4 square planar motif, the influence of the occupancy of the vacant apical oxygen on the critical transition pressure has been deliberated. As far as we know, the I4/mmm/Cmcm transition in Sr 2 TiO 4 has not been subject to detailed experimental high pressure studies yet. Furthermore, Sr 2 TiO 4 is a prototypical Ruddlesden-Popper type perovskite, thus, this typical phase transition is probably ubiquitous in many compounds. We hope our results will motivate further studies, theoretical and/or experimental, on the high pressure behavior of the Ruddlesden-Popper series of layered perovskites.
Abstract Herein the structural versatility is allowed to correlate with electrocatalytic properti... more Abstract Herein the structural versatility is allowed to correlate with electrocatalytic properties of the perovskites. We report LnBaCo2O5+δ (Ln = lanthanide) perovskites as highly active electrocatalysts for hydrogen evolution reaction (HER). The tolerance factor (tf) and O p/Co d-band centers are proposed to be efficient descriptors for addressing their electrochemical performance. The tf endows the HER activity/stability with a volcano shape for our synthesized double/simple perovskites. The O p/Co d-band centers locating far from the Fermi level (EF) results in the best activity of LaBaCo2O5+δ among the LnBaCo2O5+δ perovskites. The outstanding stability can be explained by having the O p/Co d-band centers neither close to nor far from the EF. The maximum HER activity benefits from optimal free energy combination for the adsorption/dissociation of H2O and desorption of –OH/H*. The proper tf values and O p/Co d-band centers may realize synergistic interplay, which is crucial to reasonably design the oxide materials.
Abstract Electrocatalytic nitrogen fixation under ambient conditions represents an energy-saving ... more Abstract Electrocatalytic nitrogen fixation under ambient conditions represents an energy-saving sustainable alternative strategy to the energy-consuming traditional Haber–Bosch process toward ammonia synthesis. However, the traditional electrocatalysts for nitrogen reduction reaction (NRR) often suffer low selectivity and low activity. From quantum-mechanical calculations, we obtain a benefit clue that the Ni atom adsorbed by the first hydrogen ion in the catalyst exhibits selectivity for the adsorption of N2 and other H atoms, and it preferentially adsorbs N2 molecules. Thus, we propose an interfacial engineering strategy to simultaneously accelerate selectivity and activity using metal/metal hydroxide. The remarkable activity of metal/metal hydroxide originates from its synergized water dissociation and unique hydrogenation pathway of metal hydride. The priority absorption of the N2 suppresses the competitive hydrogen evolution reaction and accelerates the kinetics to generate ∗N2H: ∗H + N2 → ∗N2H, which a is rate-limiting step for NH3 synthesis. Using Ni/NiFe–OH as prototypes, here we show that selectivity and catalytic activity are simultaneously enhanced, surprisingly, in simple inorganic hybrid and confers exceptionally Faradaic efficiency of 23.34% and NH3 yield 19.74 μg h−1 cm−2 at −0.15 V versus reversible hydrogen electrode (RHE) in 0.5 M KOH electrolyte under ambient conditions. The long-term durability is also excellent. This work provides a possibility for the rational design of efficient electrocatalysts for N2 electrochemical reduction with a large-scale production.
Hydrogen peroxide (H 2 O 2) is a highly effective, green oxidant that has been widely used in man... more Hydrogen peroxide (H 2 O 2) is a highly effective, green oxidant that has been widely used in many chemical industries. Two coverage-dependent models are built in micro-kinetic study and successfully applied to investigate the direct H 2 O 2 synthesis mechanism from hydrogen and oxygen on Pd(111) surface. The computational results from both models show that the selectivity to H 2 O 2 can reach 99%, which takes advantage of the repulsion effects between the adsorbates and O* on the surface. H 2 O 2 comes from the sequential hydrogenation of O 2 and H 2 O as the by-product is dominantly from H 2 O 2 * decomposition. Therefore, how to inhibit H 2 O 2 * decomposition is the key step to achieve high selectivity on Pd(111) surface. Both models show H 2 O generation with higher apparent activation energy compared to H 2 O 2 formation, indicating that low temperature will benefit selectivity to H 2 O 2. The calculated apparent activation energies are 22.30 kJ mol −1 for H 2 O 2 formation and 48.67 kJ mol −1 for H 2 O generation by the standard method, which agrees well with the experimental observations. It indicates that the coverage-dependent micro-kinetic study is a feasible method to investigate reaction mechanisms on various surfaces.
The approach of conveyed figuring, data proprietors are awakened to outsource their brain bogglin... more The approach of conveyed figuring, data proprietors are awakened to outsource their brain boggling data organization structures from neighbourhood goals to business open cloud for remarkable versatility and money related save stores. In any case, for guaranteeing data assurance, tricky data must be encoded before outsourcing, which obsoletes customary data use in perspective of plaintext catchphrase look. In this way, enabling an encoded cloud data look for organization is of focal criticalness. Considering the broad number of data customers and reports in cloud, it is basic for the chase organization to allow multi-watchword question and give result similarity situating to meet the convincing data recuperation require.
Numerous experiments have demonstrated that an appropriate electronic configuration can effective... more Numerous experiments have demonstrated that an appropriate electronic configuration can effectively activate the electrocatalytic activity.
In this paper, we forecast the real price of crude oil via a robust loss function (Huber), with r... more In this paper, we forecast the real price of crude oil via a robust loss function (Huber), with regularization constraints including LASSO, Ridge, and Elastic Net. These modifications are designed to avoid problems with overfitting and improve out-of-sample predictive performance. The efficient implementation of penalized regression for Huber losses is supported by the accelerated proximal gradient algorithm. Our results indicate that equal-weight mean combinations based on robust parameter design and parameterization penalties can outperform the benchmark no-change model at all horizons (up to two years). We also find that combinations of forecasts from robust penalized models can significantly outperform those based on OLS in horizons of longer than three months. These models have consistent and significantly higher directional accuracy than the no-change model, with success ratios of up to 63.9%.
The structural evolution, electronic and magnetic properties of the high-pressure nonpolar orthor... more The structural evolution, electronic and magnetic properties of the high-pressure nonpolar orthorhombic phase (orthorhombic, space group Pnma) and the LiNbO 3-type (rhombohedral, space group R3c) InFeO 3 have been explored via first-principles calculations. Furthermore, the ferroelectric properties of the LiNbO 3-type phase have been revisited thoroughly. First of all, the nonpolar orthorhombic phase crystallized within Pnma space group was theoretically recognized. Secondly, the results reasonably reproduced the pressure-induced R3c → Pnma structural phase transition, which is in fair agreement with the experimental observation that the LiNbO 3type phase can be achieved from the decompression of the high pressure perovskite phase. In addition, the electric polarization for the non-centrosymmetric LiNbO 3-type within the G-type antiferromagnetic ground state is evaluated to be 86.5 μC/cm 2 by means of the Berry phase formula. More interestingly, in conjunction with the geometric factor, an additional mechanism behind the ferroelectric displacement is clarified as the strong chemical bonding between the In 5s and O 2p orbitals, i.e., the hidden tendency to create space for the unoccupied antibonding states, independent of whether the cation is an s 0 or s 2 configuration, and is manifested in terms of the analysis of Born effective charges, potential energy surfaces, charge density isosurfaces.
This is a PDF file of an article that has undergone enhancements after acceptance, such as the ad... more This is a PDF file of an article that has undergone enhancements after acceptance, such as the addition of a cover page and metadata, and formatting for readability, but it is not yet the definitive version of record. This version will undergo additional copyediting, typesetting and review before it is published in its final form, but we are providing this version to give early visibility of the article. Please note that, during the production process, errors may be discovered which could affect the content, and all legal disclaimers that apply to the journal pertain.
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