The response electron distribution anisotropy (REDA) approximation was proposed to analyze the relationship between optical and of bonding electrons in compounds. Further, tetrahedral chromophore compounds with common small birefringence can be enhanced excellent nonlinear properties obtained by optimizing distribution.

The design of catalysts with high activity and robust stability for alkaline hydrogen evolution reaction (HER) remains a great challenge. Here, we report an efficient catalyst two-dimensional bimetallene hydrides, in which H atoms stabilize the rhodium palladium bimetallene. system exists because introduction that is situ chemically released from formaldehyde solution during synthesis. This provides highly stable based on unstable combination metal elements. Density functional theory...

Elucidating the orbital level origin of second harmonic generation (SHG) in materials and identifying local contributions is a long-standing challenge. We report first principles approach for SHG where from individual orbitals or atoms can be evaluated via symmetry adapted Wannier functions without semiempirical parameters. apply this method to common ${\mathrm{KBe}}_{2}{\mathrm{BO}}_{3}{\mathrm{F}}_{2}$, ${\mathrm{KCaCO}}_{3}\mathrm{F}$,...

KPb₂(PO₃)₅shows moderate powder SHG intensities which are one half times that of KDP with a UV cut-off edge at 177 nm.

The diversity of potential structures and the competition material functionalities make design still a big challenge. Here, we use down-to-top by screening functional modules to realize targeted deep ultraviolet (DUV, <200 nm) nonlinear optical (NLO) materials. By adjusting boron–oxygen–fluorine configurations, analyze that can balance between UV transmittance second harmonic generation response, two key in DUV region. Among these units, BO3F module is screened as optimal with both large...

LiRb₂PO₄(LRPO) possesses a very short UV cut-off edge (&lt;170 nm), and large SHG response (2.1 × KDP) is phase-matchable.

The exploration of infrared (IR) nonlinear optical (NLO) materials remains attractive because the urgent requirements in laser field. Meanwhile, deepened cognition structure-property relationships is necessary to help guide IR NLO materials. So far, family antimony sulfides an important system with a lot attention, and series are reported. However, it reveal how different Sb-S units, like SbS3, SbS4, more complex combinations, affect apparent properties. Here, taking ternary metal as...

The Zintl thermoelectric phase Eu2ZnSb2 has a remarkable combination of high mobility and low thermal conductivity that leads to good performance. key feature this compound is crystal structure Zn-site with 50% occupancy. Here we use comparison experimental measurements first principles calculations characterize the reduction. We find partial ordering, characterized by local order, but disorder on longer scales, an intrinsic nanostructuring induced reduction in conductivity, while retaining...

Three new phosphates, a noncentrosymmetric (NCS) Cs₂Ba₃(P₂O₇)₂and centrosymmetric (CS) Cs₂BaP₂O₇and LiCsBaP₂O₇, have been synthesized from high-temperature solutions for the first time.

Abstract The large number and structural beauty of silicates are largely due to the variety connection mode SiO 4 tetrahedra. 6 SiF octahedra also known give rise for versatility inorganic silicates. However, date, crystal structure fluorooxosilicates with oxofluoride x F 4− or 6− species unknown. Now, fluorine was successfully introduced into silicophosphates, first fluorooxosilicophosphate K Si 3 P 2 O 7 12 an unprecedented synthesized. existence Si−F bonds verified by comprehensively...

Abstract The thermoelectric figure‐of‐merit ( zT ) of p ‐type MNiSn (M = Ti, Zr, or Hf) half‐Heusler compounds is lower than their n counterparts due to the presence a donor in‐gap state caused by Ni occupying tetrahedral interstitials. While ZrNiSn and TiNiSn, have been extensively studied, HfNiSn remains unexplored. Herein, this study reports an improved property in HfNi 1− x Co Sn. By doping 5 at% at sites, Seebeck coefficient becomes reaching peak value exceeding 200 µV K −1 that breaks...

Deep-ultraviolet (deep-UV) nonlinear optical (NLO) crystals play a crucial role in modern laser frequency conversion technology. Traditionally, the exploration of deep-UV NLO is mainly focused on borates, while, use phosphates recently opened up novel and promising non-boron pathway for designing new crystals. Extending this to aluminosilicates led discovery Li3AlSiO5, first crystal system. It crystallizes polar space group Pna21 (no. 33) with quaternary diamond-like structure composed LiO4,...

A new lead(II) borate, (Pb4O)Pb2B6O14, has been synthesized by low-temperature hydrothermal method. It crystallizes in the noncentrosymmetric polar space group P1 and structurally features a three-dimensional framework composed of paralleled spiral B6O14 chains connected Pb cations isolated oxygen-centered Pb4O tetrahedra. exhibits phase-matching powder second harmonic generation (SHG) effect about 3.5 times that KH2PO4 (KDP) at 1064 nm fundamental wavelength. also optical band gap 3.3 eV...

Two polyphosphates containing two types of polymerization the [PO4] groups, Rb3Sr2P7O21 and Cs3Sr2P7O21, were grown through a spontaneous nucleation method. Single-crystal X-ray diffraction data collected in order to determine their structures. Interestingly, is first example kinds [PO3]∞ linear chains coexisting one phosphate structure. However, structure isolated [P4O12] ring 1D chain can be observed, which also rare phosphates. After careful structural analysis, alkali-metal cations have...

Abstract The Dabie Orogen is a key part of the Central China and well known because its exposures to high‐ ultrahigh‐pressure metamorphic rocks. It has been proposed have formed by continent‐continent collision between Yangtze North blocks in Middle‐to‐Late Triassic collapsed middle Early Cretaceous. However, there are few signatures lithospheric architecture that might constrain scale orogenic collapse; as result long‐term debate on origin. A 300 km long broadband magnetotelluric transect...

Abstract Superconductivity in crystals without inversion symmetry has received extensive attention due to its unconventional pairing and possible nontrivial topological properties. Using first-principles calculations, we systemically study the electronic structure of noncentrosymmetric superconductors A 2 Cr 3 As (A = Na, K, Rb, Cs). Topologically protected triply degenerate points connected by one-dimensional arcs appear along C axis, coexisting with strong ferromagnetic (FM) fluctuations...

Abstract The n ‐type MNiSn (M = Ti, Zr, or Hf) half‐Heusler compounds are reported as promising medium‐ and high‐temperature thermoelectric materials; however, their p counterparts have suffered from poor performance due to the in‐gap state caused by Ni occupying tetrahedral interstitials. Inspired recent findings that can be enhanced without substantially increasing compositional structural complexity, study attempts manipulate interstitial defects altering stoichiometric composition....

Based on SHG-density and band-resolved analysis, we find that the BO₄groups metal cation are main contributors to SHG effect in MBPO₅(M = Ba, Sr), not PO₄groups as previously anticipated.

Majorana zero modes form as intrinsic defects in an odd-orbital one-dimensional superconductor thus motivating the search for such materials pursuit of physics. Here, we present combined experimental results and first principles calculations which suggest that quasi-one-dimensional K$_2$Cr$_3$As$_3$ may be a superconductor. Using inelastic neutron scattering probe dynamic spin-susceptibilities K$_2$Mo$_3$As$_3$ show presence antiferromagnetic spin-fluctuations both compounds. Below...

The introduction of fluorine (F) into the borate crystals is proven to be an effective approach in designing novel non-centrosymmetric crystals, which a requirement for nonlinear optical (NLO) materials. In this contribution, electronic structure and properties fluoride are determined by first-principles method. First-principles calculations indicate that key second-harmonic generation (SHG) factor attributed not only groups but also bonding F anions with cations where coordinates (Sr, Ba)....

Exploring the effect of microscopic units, which set up perovsikte framework, is importance for material design. In this study, a series borate halides with inverse-perovskite structures [B6O10]XA3 (X = Cl, Br; A alkali metal) have been studied. It was revealed that distortion and volume XA6 octahedra influence arrangement anionic groups, leads to flexibility perovskite-related framework differences in optical properties. Under structural control scheme, structure Rb3B6O10Cl predicted. The...

A hierarchized band gap, as well enhanced linear and nonlinear optical responses, result from (d–p)π conjugation interactions in trivalent rare-earth metal nitrates.