Accelerating inverse Kohn–Sham calculations using reduced density matrices.

Authors: Kanungo, Bikash¹ (AUTHOR), Tribedi, Soumi² (AUTHOR), Zimmerman, Paul M.² (AUTHOR), Gavini, Vikram^1,3 (AUTHOR) vikramg@umich.edu

Source: Journal of Chemical Physics. 2/14/2025, Vol. 162 Issue 6, p1-10. 10p.

Subject Terms: *DENSITY matrices, *DENSITY of states, *DENSITY, *MOLECULES

Non-adiabatic quantum electrodynamic effects on electron–nucleus–photon systems: Single photonic mode vs infinite photonic modes.

Authors: Shen, Chih-En^1,2 (AUTHOR), Tsai, Hung-Sheng^1,2 (AUTHOR), Hsu, Liang-Yan^1,2,3 (AUTHOR) lyhsu@gate.sinica.edu.tw

Source: Journal of Chemical Physics. 1/21/2025, Vol. 162 Issue 3, p1-13. 13p.

Subject Terms: *DENSITY of states

Experimental evidence for the ω⁴ tail of the nonphononic spectra of glasses.

Authors: Moriel, Avraham¹ (AUTHOR), Lerner, Edan² (AUTHOR), Bouchbinder, Eran³ (AUTHOR) eran.bouchbinder@weizmann.ac.il

Source: Journal of Applied Physics. 12/14/2024, Vol. 136 Issue 22, p1-7. 7p.

Subject Terms: *VIBRATIONAL spectra, *DENSITY of states, *PHONONS, *COMPUTERS

Higher Catalytic Activity of Pd Monolayers Versus Single PD Atoms at Different Anatase Facets.

Authors: Rybakov, Andrey A.¹ (AUTHOR) rybakovy@gmail.com, Larin, Alexander V.¹ (AUTHOR) nasgo@yandex.ru, Vercauteren, Daniel P.² (AUTHOR) daniel.vercauteren@unamur.be, Todorova, Silviya³ (AUTHOR) daniel.vercauteren@unamur.be

Source: Catalysts (2073-4344). Dec2024, Vol. 14 Issue 12, p932. 15p.

Subject Terms: *CATALYTIC activity, *DENSITY of states, *ATOMS, *TITANIUM dioxide, *HETEROGENEITY

Magnetothermal effect and first-principles calculations of Zn-doped Mn5Ge3-based alloys.

Authors: Ge, Bingxin¹ (AUTHOR), Li, Zhuolin¹ (AUTHOR), Liu, Kexin¹ (AUTHOR), Tong, Shanlin¹ (AUTHOR), Si, Xiaodong² (AUTHOR) xiaod_si@163.com, Zhu, Yanyan¹ (AUTHOR) yyzhu@shiep.edu.cn, Liu, Yongsheng¹ (AUTHOR) ysliu@shiep.edu.cn

Source: Journal of Applied Physics. 11/14/2024, Vol. 136 Issue 18, p1-14. 14p.

Subject Terms: *EXCHANGE interactions (Magnetism), *ELECTRONIC density of states, *PHASE transitions, *CURIE temperature, *MAGNETOCALORIC effects, *MAGNETIC entropy

Theoretical Study of the Magnetic Mechanism of a Pca21 C 4 N 3 Monolayer and the Regulation of Its Magnetism by Gas Adsorption.

Authors: Zhao, Dongqiu¹ (AUTHOR) dqzhao@aynu.edu.cn, Tang, Xiao² (AUTHOR) xiaotang@njfu.edu.cn, Gao, Xueying¹ (AUTHOR) 221101050@stu.aynu.edu.cn, Xing, Wanyan¹ (AUTHOR) 221101039@stu.aynu.edu.cn, Liu, Shuli¹ (AUTHOR) 01958@aynu.edu.cn, Yin, Huabing³ (AUTHOR) yhb@henu.edu.cn, Ju, Lin¹ (AUTHOR) xiaotang@njfu.edu.cn

Source: Molecules. Nov2024, Vol. 29 Issue 21, p5194. 17p.

Subject Terms: *SINGLE molecule magnets, *ELECTRONIC density of states, *MAGNETIC materials, *MAGNETIC moments, *GAS absorption & adsorption, *PHOTOELECTRICITY

Tuning lattice thermal conductivity in NbMoTaW refractory high-entropy alloys: Insights from molecular dynamics using machine learning potential.

Authors: Zhang, Jian^1,2 (AUTHOR), Zhang, Haochun¹ (AUTHOR) hczhang@hit.edu.cn, Xiong, Jie^3,4 (AUTHOR), Chen, Shuai^3,4 (AUTHOR) chens@shu.edu.cn, Zhang, Gang² (AUTHOR) zhanggang@bitjx.edu.cn

Source: Journal of Applied Physics. 10/21/2024, Vol. 136 Issue 15, p1-7. 7p.

Subject Terms: *MOLECULAR dynamics, *DENSITY of states, *MACHINE dynamics, *THERMAL strain, *PHONONS, *THERMAL conductivity

Application of PLA/GO/ZnO and PLA/GO/Cu2O as sensor.

Authors: Amin, Khaled S.¹ (AUTHOR), Yassin, Mohamed M.¹ (AUTHOR), Abdallah, Yahia M.¹ (AUTHOR), Alsayyad, Yusuf M.¹ (AUTHOR), Elhaes, Hanan² (AUTHOR), Ibrahim, Medhat A.^3,4 (AUTHOR) ma.khalek@nrc.sci.eg

Source: Scientific Reports. 9/25/2024, Vol. 14 Issue 1, p1-11. 11p.

Subject Terms: *ELECTRONIC density of states, *METAL oxide semiconductors, *DENSITY of states, *BAND gaps, *ELECTRIC potential, *POLYLACTIC acid

Electrical properties and evaluation of band tail states in Mg doped p-type multilayer hBN.

Authors: Marye, Shambel Abate¹ (AUTHOR), Kumar, Ravi Ranjan¹ (AUTHOR), Thao, Le Thi Phuong¹ (AUTHOR), Chung, Chin-Han¹ (AUTHOR), Tumilty, Niall¹ (AUTHOR) ntumilty@nycu.edu.tw

Source: Journal of Applied Physics. 9/28/2024, Vol. 136 Issue 12, p1-10. 10p.

Subject Terms: *CHEMICAL vapor deposition, *DENSITY of states, *FERMI level, *VALENCE bands, *BINDING energy, *ATMOSPHERIC pressure

A DFT Computational Study of Type-I Clathrates A 8 Sn 46−x (A = Cs or NH 4 , x = 0 or 2).

Authors: Kelaidis, Nikolaos¹ (AUTHOR) nkelaidis@eie.gr, Klontzas, Emmanuel¹ (AUTHOR), Kaltzoglou, Andreas¹ (AUTHOR) akaltzoglou@eie.gr

Source: Materials (1996-1944). Sep2024, Vol. 17 Issue 18, p4595. 16p.

Subject Terms: *ELECTRONIC density of states, *HEAT of formation, *AB-initio calculations, *THERMOELECTRIC materials, *STRUCTURAL optimization

Large Number of Direct or Pseudo-Direct Band Gap Semiconductors among A 3 TrPn 2 Compounds with A = Li, Na, K, Rb, Cs; Tr = Al, Ga, In; Pn = P, As.

Authors: Zeitz, Sabine¹ (AUTHOR) sabine.zeitz@tum.de, Kuznetsova, Yulia¹ (AUTHOR), Fässler, Thomas F.¹ (AUTHOR) thomas.faessler@lrz.tum.de

Source: Molecules. Sep2024, Vol. 29 Issue 17, p4087. 18p.

Subject Terms: *BAND gaps, *DENSITY of states, *FERMI level, *ZINTL compounds, *SEMICONDUCTORS

Bandgap tuning in ZnxCd1−xTe superlattices through variable atomic ordering.

Authors: Barone, V.¹ (AUTHOR) vbarone@rockets.utoledo.edu, Ellingson, R. J.¹ (AUTHOR), Khare, S. V.¹ (AUTHOR)

Source: Journal of Chemical Physics. 8/14/2024, Vol. 161 Issue 6, p1-14. 14p.

Subject Terms: *DENSITY functional theory, *DENSITY of states, *SUPERLATTICES, *FUNCTIONALS, *EMPIRICAL research

Comprehensive study of interface state via the time-dependent second harmonic generation.

Authors: Zhang, Libo^1,2 (AUTHOR), Ye, Li² (AUTHOR), Zhao, Weiwei³ (AUTHOR), Huang, Chongji³ (AUTHOR), Li, Tao⁴ (AUTHOR), Min, Tai⁴ (AUTHOR), Yang, Jinbo⁵ (AUTHOR), Tian, Mingliang^6,7 (AUTHOR), Chen, Xuegang^1,8 (AUTHOR) xgchen@ahu.edu.cn

Source: Journal of Applied Physics. 8/14/2024, Vol. 136 Issue 6, p1-6. 6p.

Subject Terms: *SECOND harmonic generation, *DENSITY of states, *ELECTRIC fields, *SEMICONDUCTORS, *ELECTRONS

On the temperature dependence of the density of states of liquids at low energies.

Authors: Jin, Sha^1,2,3, Fan, Xue^4,5,6, Stamper, Caleb^7,8, Mole, Richard A.⁸, Yu, Yuanxi¹, Hong, Liang^1,4,9, Yu, Dehong⁸ dyu@ansto.gov.au, Baggioli, Matteo^1,2,3 b.matteo@sjtu.edu.cn

Source: Scientific Reports. 8/13/2024, Vol. 14 Issue 1, p1-14. 14p.

Subject Terms: *LIQUID density, *DENSITY of states, *MOLECULAR dynamics, *MELTING points, *MELTWATER

Superconductivity in CaH6 and ThH10 through fully ab initio Eliashberg method and self-consistent Green's function.

Authors: Darussalam, Alwan Abdillah¹ (AUTHOR) darussalam@cmpt.phys.tohoku.ac.jp, Koretsune, Takashi¹ (AUTHOR)

Source: Scientific Reports. 8/8/2024, Vol. 14 Issue 1, p1-10. 10p.

Subject Terms: *GREEN'S functions, *DENSITY of states, *FERMI energy, *SUPERCONDUCTORS, *TRANSITION temperature

A density of states-based approach to determine temperature-dependent aggregation rates.

Authors: Trugilho, L. F.^1,2 (AUTHOR), Auer, S.³ (AUTHOR), Rizzi, L. G.² (AUTHOR) lerizzi@ufv.br

Source: Journal of Chemical Physics. 8/7/2024, Vol. 161 Issue 5, p1-5. 5p.

Subject Terms: *FIRST-order phase transitions, *DENSITY of states, *SIMULATION methods & models, *ALGORITHMS, *TEMPERATURE

The Evaluation of Interface Quality in HfO 2 Films Probed by Time-Dependent Second-Harmonic Generation.

Authors: Zhang, Libo^1,2 (AUTHOR), Ye, Li^1,2 (AUTHOR), Zhao, Weiwei³ (AUTHOR), Huang, Chongji³ (AUTHOR), Liu, Xue¹ (AUTHOR), Gao, Wenshuai¹ (AUTHOR), Li, Tao⁴ (AUTHOR), Min, Tai⁴ (AUTHOR), Yang, Jinbo⁵ (AUTHOR), Tian, Mingliang^6,7 (AUTHOR), Chen, Xuegang^1,8 (AUTHOR) xgchen@ahu.edu.cn

Source: Materials (1996-1944). Jul2024, Vol. 17 Issue 14, p3471. 9p.

Subject Terms: *DENSITY of states, *SUBSTRATES (Materials science), *ELECTRIC fields, *HETEROSTRUCTURES, *SEMICONDUCTORS

First-principles investigation of electronic, structural, and magnetic properties of Si substituted cerium phosphide compounds CeSixP1-x.

Authors: Mahmood, A.¹ ahayat@ksu.edu.sa, Al Masary, W. A.¹, Ramay, S. M.²

Source: Journal of Ovonic Research. Jul/Aug2024, Vol. 20 Issue 4, p467-481. 15p.

Subject Terms: *ENERGY-band theory of solids, *ELECTRONIC density of states, *CERIUM alloys, *MAGNETIC moments, *KONDO effect

AB-INITIO STUDY OF STRUCTURAL, ELECTRONIC, AND PHONON DISPERSION PROPERTIES OF V2PbC MAX PHASE.

Authors: Ahams, S. T.¹ ahams112@adsu.edu.ng, Madugu, J. S.¹

Source: Science World Journal. 2024, Vol. 19 Issue 3, p790-796. 7p.

Subject Terms: *ELECTRONIC density of states, *ENERGY levels (Quantum mechanics), *FERMI energy, *SPACE groups, *DENSITY functional theory

Engineering surface state density of monolayer CVD grown 2D MoS2 for enhanced photodetector performance.

Authors: Polumati, Gowtham¹ (AUTHOR), Kolli, Chandra Sekhar Reddy¹ (AUTHOR), de Luna Bugallo, Andres² (AUTHOR) aluna@fata.unam.mx, Sahatiya, Parikshit^1,3 (AUTHOR) aluna@fata.unam.mx

Source: PLoS ONE. 4/10/2024, Vol. 19 Issue 4, p1-15. 15p.

Subject Terms: *SURFACE states, *DENSITY of states, *PHOTODETECTORS, *DOPING agents (Chemistry), *MONOMOLECULAR films, *ENGINEERING