Computational Condensed Matter最新文献

{"title":"Composition-dependent electronic structure evolution in mixed-halide perovskites Rb2Be2Br6-xClx (x = 0–6): A first principles study","authors":"Mohammad Ishfaq Ul Islam ,&nbsp;Farooq Hussain Bhat ,&nbsp;Ishtihadah Islam ,&nbsp;Kulwinder Kaur ,&nbsp;Rabah Khenata ,&nbsp;Shakeel Ahmad Khandy","doi":"10.1016/j.cocom.2026.e01228","DOIUrl":"10.1016/j.cocom.2026.e01228","url":null,"abstract":"<div><div>A first-principles study of the Rb₂Be₂Br_6-xCl_x (x = 0–6) series reveals systematic evolution of electronic structure driven by halide engineering. The series remains thermodynamically stable with formation energies ranging from −21.59 to −20.81 eV/f.u. as progressive Cl instead of Br substitution induces a 19.4 % lattice contraction. PBE calculations yield indirect band gaps tuneable from 1.35 eV (Rb₂Be₂Br₆) to 2.65 eV (Rb₂Be₂Cl₆), with HSE06 confirming this trend for the parent compound. A blue-shift is observed in the optical absorption edge from 1.41 eV to 2.81 eV accompanied with reduction of static refractive index from 2.50 to 2.19. Mechanical stability is confirmed for all compositions within the identified tetragonal symmetry. Debye temperatures increase from 206 K to 288 K and while mechanical behaviour transitions from ductile (G/B = 0.23) to brittle (G/B = 0.74). Band alignment analysis reveals the valence band maxima (+1.60 to +2.55 V vs. NHE) lie significantly above the water oxidation potential (+1.23 V), indicating strong thermodynamic favourability for oxidation-driven photocatalysis. Conversely, conduction band positions preclude overall water splitting. These computationally predicted trends establish halide engineering as an effective strategy for tuning the optoelectronic and photocatalytic response of lead-free double perovskites.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01228"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146076888","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First-principles investigations on the structure, mechanical and thermal properties of Hf6(Ta1-xNbx)2O17 (x = 1/8, 2/8, 3/8, 4/8)","authors":"Wei Li ,&nbsp;Yu Zhao ,&nbsp;Chengyu Wang ,&nbsp;Xinxin Zhang","doi":"10.1016/j.cocom.2026.e01226","DOIUrl":"10.1016/j.cocom.2026.e01226","url":null,"abstract":"<div><div>Hf₆Ta₂O₁₇ is a new thermal barrier coating material. Currently, the structure, electrical, mechanical, and thermal properties of Nb-doped Hf₆Ta₂O₁₇ were investigated theoretically based on density functional theory. Two types of non-equivalent Ta atoms were substituted by Nb atoms respectively to achieve the doping ratio of 1/8, 2/8, 3/8, and 4/8. The Nb-doped Hf₆Ta₂O₁₇ was demonstrated to be energetically stable evidenced by the calculated negative formation enthalpy. After atomic doping, the lattice exhibits only very slight distortions. The hardness, elastic modulus, fracture toughness, critical energy releasing rate, and melting point are remarkably enhanced when doping at Ta1 site, whereas the thermal expansion coefficient is notably increased by doping at Ta2 site. The maximum thermal expansion coefficient was obtained when doping at Ta2 site with 4/8 content, which is close to that of 8YSZ. Electronic properties investigations revealed that Nb doping enhances the covalency of Nb-O bonds compared with Ta-O bonds, which may be the key factor accounting for the improved mechanical properties of Nb-doped Hf₆Ta₂O₁₇. The present results were believed to provide valuable theoretical insights for future research on the doping modification of other materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01226"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146077576","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Unlocking the potential of Cd-based perovskite solar cells: An in-depth study on performance optimization","authors":"Md Akteruzzaman ,&nbsp;Kazi Abdullah Al Imon ,&nbsp;Rezwan Khan ,&nbsp;M. Humayet Islam ,&nbsp;Tanzir Ahamed ,&nbsp;Md Shihab Uddin ,&nbsp;Md Abdullah Al Mashud","doi":"10.1016/j.cocom.2026.e01222","DOIUrl":"10.1016/j.cocom.2026.e01222","url":null,"abstract":"<div><div>Perovskite solar cells (PSCs) are an intriguing field of study due to their unique characteristics. This study aims to utilize the SCAPS-1D simulator to study the behaviour of absorbers in perovskite photocells that incorporate silver cadmium fluoride (AgCdF₃). In this study, AgCdF₃-based absorber material combined with 4 distinct ETLs namely PC₆₀BM, SnS₂, ZnSe and CdZnS and C₆TBTAPH₂ HTL in the structural proposed configuration of FTO/ETL/AgCdF₃/C₆TBTAPH₂/Au. The materials have been chosen based on the proper band alignments. The influence of thickness, acceptor density, defect density for both HTL and absorber layer in addition to the donor density, defect density, and thickness of the ETLs are observed carefully. Several parameters including the thickness of absorber and ETL and acceptor density of absorber layer is optimized to find best performances. After all the optimization, the FTO/PC₆₀BM/AgCdF₃/C₆TBTAPH₂/Au structure has provided the highest power conversion efficiency (PCE) of 31.32 %, along with 0.86 V of open circuit voltage (<em>V</em>_<em>OC</em>), 41.90 mA/cm² of short circuit current (<em>J</em>_<em>SC</em>) and 86.65 % of fill factor (FF). This simulation research allows scientists to develop cost-effective and efficient PSCs, advancing solar technology.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01222"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146077577","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"New 2D ternary pentagonal GaNAs monolayer for gas sensing: A density functional theory study","authors":"Maryam Sourani,&nbsp;Zahra Khodadadi","doi":"10.1016/j.cocom.2026.e01207","DOIUrl":"10.1016/j.cocom.2026.e01207","url":null,"abstract":"<div><div>Discovering novel and stable 2D pentagonal materials with unique characteristics is crucial for the progression of technology. The theoretical concept of pentagraphene has incited considerable scholarly interest aimed at exploring such 2D pentagonal systems. Through advanced theoretical computations, we have substantiated the stability of the Penta-GaNAs monolayer from dynamical, thermal, and mechanical perspectives. For this purpose, phonon dispersion analysis, ab initio molecular dynamics simulations (AIMD), and elastic tensor evaluations were employed, respectively. The results indicated that Penta-GaNAs exhibits mechanical, thermal, and dynamic stability and has an indirect band gap of 1.445 eV. Furthermore, the adsorption of hazardous gaseous molecules (NO, NH₃, CO, CH₄, CS₂, and H₂S) on the surface of Penta-GaNAs monolayer was also examined to comprehensively evaluate its potential for gas-sensing applications. It was observed that NO, CO, CH₄, and CS₂ exhibit physisorption, while NH₃ and H₂S prefer chemisorption, thereby indicating the selective adsorption behavior of Penta-GaNAs. According to our findings, all gas molecules donate charge to the adsorbent, and the adsorption of NO generates a magnetic moment of 0.946 μB on the non-magnetic Penta-GaNAs monolayer. Additionally, the NO, NH₃, CH₄, CS₂, and H₂S gas molecules interacted with the Penta-GaNAs monolayer by causing a decrease in the work function, while an increase was noted for CO. The adsorption energy values ensure a short recovery time, making the Penta-GaNAs monolayer an efficient nanosensor for detecting harmful toxic gases.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01207"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146077579","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Optoelectronic and photovoltaic applications of layered halide perovskites Cs3X2Cl9 (X = Mo, Tc, Ru and Rh): A-first principle study","authors":"Hina Ali ,&nbsp;Zahid Ali ,&nbsp;Hamad Ali ,&nbsp;Israr Ahmad ,&nbsp;Mazhar Ali","doi":"10.1016/j.cocom.2025.e01197","DOIUrl":"10.1016/j.cocom.2025.e01197","url":null,"abstract":"<div><div>The structural, optoelectronic properties and solar cell efficiency (SCE) of the lead free layered halide perovskites Cs₃X₂Cl₉ (X = Mo, Tc, Ru and Rh) are investigated in orthorhombic phase with P6₃/mmc space group through density functional theory. The structural properties show that Cs₃Rh₂Cl₉ is the more stable and harder among the series. GGA along with mBJ is used to compute the electronic band structures and density of states. All Cs₃X₂Cl₉ exhibit direct bandgap semiconductor nature with bandgap values 1.50, 1.37, 1.5 and 1.45 eV respectively; show consistency with experimental results. Optical properties reveal that these perovskites are potential candidates for optoelectronic devices such as solar cell, photodiodes and LEDs in the visible region of electromagnetic spectrum. Due to the ideal bandgaps; these materials may have applications in solar cell with WS₂ as the ETL, Cs₃X₂Cl₉ as the absorbing layer, Spiro-MeOTAD as the HTL and Cu as back contact metal, the WS₂/Cs₃X₂Cl₉ (X = Mo, Tc, Ru and Rh)/Spiro-MeOTAD/Cu. The solar cell devices have solar cell characteristics with the corresponding calculated parameters for these Cs₃X₂Cl₉ compounds like V_oc, FF, J_sc and PCE. The values of J_sc are 24.37 mA/cm², 29.02 mA/cm², 24.58 mA/cm² and 26.16 mA/cm², V_oc is 1.14 V, 1.05 V, 1.14 V and 1.13 PCE is 20.11 %, 24.00 %, 20.30 %, 21.61 % and FF is 71.76 %, 78.25 %, 71.87 % and 72.89 % respectively.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01197"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790445","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Strain-engineered tunable electronic structure and spin texture in topological insulator Bi2Se3: Insights from first-principles calculations","authors":"Soumendra Kumar Das","doi":"10.1016/j.cocom.2026.e01233","DOIUrl":"10.1016/j.cocom.2026.e01233","url":null,"abstract":"<div><div>The exotic quantum mechanical effects and electronic properties of quantum materials, associated with its strong electron-electron correlation, can be effectively manipulated through strain engineering by altering the atomic spacing and crystal symmetry. The present article illustrates the influence of mechanical strain on the electronic structure and spin texture of topological insulator <span><math><mrow><msub><mrow><mi>B</mi><mi>i</mi></mrow><mn>2</mn></msub><msub><mrow><mi>S</mi><mi>e</mi></mrow><mn>3</mn></msub></mrow></math></span> using first principles density functional theory. The calculations reveal strain-induced shape variation of valence band maximum (VBM) and conduction band minimum (CBM) at <span><math><mrow><mi>Γ</mi></mrow></math></span>-point, change of orbital dispersion along <span><math><mrow><mi>Γ</mi><mo>−</mo><mi>M</mi><mo>−</mo><mi>K</mi></mrow></math></span> path, tuning of orbital occupancy, tweaking of bandgap, control of spin-orbit coupling (SOC) strength, and rotation of spin. Our result demonstrates the transition from indirect bandgap to direct bandgap of Bi₂Se₃ with strain and SOC, which occurs because of band crossing between the states m_j = <span><math><mrow><mo>±</mo><mn>1</mn><mo>/</mo><mn>2</mn></mrow></math></span> and <span><math><mrow><mo>±</mo><mn>3</mn><mo>/</mo><mn>2</mn></mrow></math></span> of Se1 atoms. Strain with SOC controls the orientation of the spin, forms a wave-like pattern of the tip of spin vectors around the Fermi surface, and the spins originating from consecutive sides of the hexagon have opposite spin orientation at 1.43 % uniaxial strain. The results establish strain as an important parameter to independently control the electronic structures and spin texture of three-dimensional topological insulators and offers a promising material platform for designing topological electronic devices to accelerate the advances in the spintronic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01233"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146077575","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"A computational investigation of exchange couplings and magnetocaloric effect in NdMnO3 perovskite","authors":"Joydeep Majhi,&nbsp;Amrita Bhattacharya","doi":"10.1016/j.cocom.2025.e01200","DOIUrl":"10.1016/j.cocom.2025.e01200","url":null,"abstract":"<div><div>NdMnO<span><math><msub><mrow></mrow><mrow><mn>3</mn></mrow></msub></math></span> is a prototypical rare-earth manganite where the interplay of Nd–4<em>f</em> and Mn–3<em>d</em> moments gives rise to complex magnetism and promising low-temperature magnetocaloric effects. We systematically determine effective exchange interactions governing the magnetic ground state using a classical Heisenberg spin Hamiltonian framework that incorporates nearest-neighbor Nd–Mn, next-nearest-neighbor Nd–Nd, and Mn–Mn coupling parameters. The ground state reveals ferromagnetically aligned Nd<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> moments coupled with A-type antiferromagnetic ordering of Mn<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span> spins, in agreement with experimental observations. Through correlation of site-specific internal energies with sublattice magnetizations and experimental transition temperature (<span><math><mrow><msub><mrow><mi>T</mi></mrow><mrow><mi>C</mi></mrow></msub><mo>≈</mo><mn>80</mn></mrow></math></span> K) under an external field of <span><math><mrow><mi>h</mi><mo>=</mo><mn>0</mn><mo>.</mo><mn>2</mn></mrow></math></span> T, we extract exchange constants <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mtext>Nd-Mn</mtext></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>45</mn></mrow></math></span> meV, <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mtext>Nd-Nd</mtext></mrow></msub><mo>=</mo><mn>1</mn><mo>.</mo><mn>98</mn></mrow></math></span> meV, and <span><math><mrow><msub><mrow><mi>J</mi></mrow><mrow><mtext>Mn-Mn</mtext></mrow></msub><mo>=</mo><mo>−</mo><mn>4</mn><mo>.</mo><mn>67</mn></mrow></math></span> meV, with the dominant Mn–Mn interaction stabilizing the A-type antiferromagnetic structure. Classical Monte Carlo simulations employing the constructed spin Hamiltonian successfully reproduce the magnetic phase transition and quantify magnetocaloric performance through isothermal magnetic entropy change (<span><math><mrow><mi>Δ</mi><msub><mrow><mi>S</mi></mrow><mrow><mi>m</mi></mrow></msub></mrow></math></span>) and relative cooling power (RCP).</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01200"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145840218","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Density functional theory analysis of Na3AgO: Assessing its viability as a sustainable material for solar energy applications","authors":"Vipan Kumar ,&nbsp;Shyam Lal Gupta ,&nbsp;Sumit Kumar ,&nbsp;Ashwani Kumar ,&nbsp;Pooja Rana ,&nbsp;Diwaker","doi":"10.1016/j.cocom.2025.e01182","DOIUrl":"10.1016/j.cocom.2025.e01182","url":null,"abstract":"<div><div>This study primarily uses density functional theory (DFT) to highlight the intriguing properties of inverse perovskite’s Na₃AgO. The space group and cubic structure of Pm-3 m (221) have been verified by analyzing the structural features of inverse perovskites (IPs) Na₃AgO. The formation energy has validated the experimental formulation and thermal stability of IPs. Dynamic stability was evaluated using phonon dispersion curves. The absence of negative frequencies validates the bonding strength against cubic structure deformation and the dynamic stability of the investigated IPs. The electronic properties of Na₃AgO with a band gap of 1.273 eV have predicted the energy gap (E<span><math><msub><mrow></mrow><mrow><mi>g</mi></mrow></msub></math></span>) or the features of semiconducting behavior. The light-dependent characteristics of solar cells have also been identified in order to verify their viability. Additional elastic properties are found to predict the anisotropy, ductility, strength, and hardness, and born stability criteria are also employed to confirm the mechanical stability. The results of the analysis suggest that these anti-perovskites, which have high optical absorption and optical conductivity in the visible portion of the electromagnetic spectrum, could be useful materials for photovoltaic applications.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01182"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145617373","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"DFT＋U study of layered double hydroxide (A(H2O)6)Ni6M3(OH)18(SO4)2⋅6H2O, with A = Li or Na and M = Al or Co, for energy storage application","authors":"Isabelle Cristine Ramos Lourenço ,&nbsp;Sérgio Rodrigues Tavares ,&nbsp;Paulo Fernando Ribeiro Ortega ,&nbsp;Alexandre Amaral Leitão","doi":"10.1016/j.cocom.2025.e01196","DOIUrl":"10.1016/j.cocom.2025.e01196","url":null,"abstract":"<div><div>Layered double hydroxides (LDHs) containing sulfates and interlayer cations were investigated through Density Functional Theory calculations with Hubbard corrections (DFT+U) to assess their potential as electrode materials for electrochemical energy storage. The studied structures, (A(H₂O)₆)Ni₆M₃(OH)₁₈(SO₄)<span><math><mrow><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub><mi>⋅</mi></mrow></math></span>6H₂O, with A = Li or Na, and M = Al or Co, were analyzed following the Li-ion battery mechanism, in which charge/discharge involves cation migration and redox reactions. Upon removal of interlayer cations, the average <em>a</em> and <em>b</em> lattice parameters were found to be 3.07 ± 0.01 Å– consistent with experimental data for the precursor LDH – accompanied by variations in the basal spacing. This structural flexibility is supported by the elastic constant C₃₃, which revealed weak interlayer interactions that facilitate accommodation after cation removal. Charge density difference plots showed similar distributions across all systems, regardless of layer composition or interlayer species. Partial density of states (pDOS) and magnetization analyses confirmed the presence of Ni atoms in mixed oxidation states (Ni<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span>/Ni<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span>) in defective structures. The calculated band gaps were 3.7 eV for Ni–Al–Na–SO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span> and 2.4 eV for Ni–Co–Na–SO<span><math><msub><mrow></mrow><mrow><mn>4</mn></mrow></msub></math></span>, decreasing upon partial cation removal. Finally, the open-circuit voltage (OCV) and specific energy were estimated assuming <span><math><mi>Δ</mi></math></span>G <span><math><mo>≈</mo></math></span> <span><math><mi>Δ</mi></math></span>E, neglecting T<span><math><mi>Δ</mi></math></span>S and p<span><math><mi>Δ</mi></math></span>V contributions. The results showed promising values: for Ni-Al-Li-SO₄ (Ni<span><math><msup><mrow></mrow><mrow><mn>2</mn><mo>+</mo></mrow></msup></math></span>/Ni<span><math><msup><mrow></mrow><mrow><mn>3</mn><mo>+</mo></mrow></msup></math></span>), the OCV was 3.86 V and the specific energy 89.69 Wh kg⁻¹; for Ni-Al-Na-SO₄, 3.85 V and 88.08 Wh kg⁻¹, respectively. These findings highlight the potential of Ni-based LDHs as suitable cathode materials for energy storage devices.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01196"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145790444","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"First principles study of CsTiO3 for structural, electronic, mechanical, and optical properties with Zr and In doped for optoelectronic applications","authors":"Tehreem Fatima,&nbsp;Abdul Waheed Anwar,&nbsp;Abid Ali","doi":"10.1016/j.cocom.2025.e01201","DOIUrl":"10.1016/j.cocom.2025.e01201","url":null,"abstract":"<div><div>Herein, a comprehensive study of the structural, electronic, mechanical, and optical properties of pure and doped (CsTi_1-xZr_xO₃) and (Cs_1-xIn_xTiO₃) compounds, emphasizing their potential for optoelectronic and photovoltaic applications. These calculations were performed with the CASTEP code, using norm-conserving and ultrasoft pseudopotentials. Formation energy estimates thermodynamic stability; the tolerance and octahedral factors are key indicators of cubic perovskite stability. After increasing the Zr and In doping concentrations (x = 0.25, 0.50) in CsTiO₃, the band gaps are of a direct (M-M) nature and exhibit an optically active response with GGA-PBE, LDA, and HSE functionals. The band gap obtained using GGA was 1.78 eV (Pure), 1.50 eV (0.25 %-In), 1.41 eV (0.50 %-In), 1.80 eV (0.25 %-Zr), and 2.31 eV (0.50 %-Zr). Using LDA, the values were 1.90 eV, 1.71 eV, 1.66 eV, 2.30 eV, and 2.51 eV, whereas with HSE, the computed band gaps were 3.11 eV, 2.93 eV, 2.74 eV, 3.62 eV, and 4.40 eV, respectively. Born stability criteria were used to verify the material's mechanical stability. Phonon-positive frequencies indicate the dynamic stability of these materials. Optical properties are analyzed via dielectric constants, refractive index, absorption, reflectivity, and conductivity over 0–12 eV. These findings help understand Zr and In-doped CsTiO₃, promising optoelectronic materials.</div></div>","PeriodicalId":46322,"journal":{"name":"Computational Condensed Matter","volume":"46 ","pages":"Article e01201"},"PeriodicalIF":3.9,"publicationDate":"2026-04-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145884548","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}