Works matching DE "ELECTRONIC density of states"

Results: 327

FIRST PRINCIPLE STUDY OF STRUCTURE AND ELECTRONIC PROPERTIES OF (ZnO)n (n = 96, 120) NANOCLUSTERS.

Published in:

Journal of Physical Studies, 2025, v. 29, n. 1, p. 1, doi. 10.30970/jps.29.1702

By:

Bovhyra, R. V.;
Bovgyra, O. V.;
Popovych, D. I.;
Serednytski, A. S.;
Serednytska, Kh. I.;
Kovalenko, M. V.

Publication type:

Article

Structural Complexity in the Apparently Simple Crystal Structure of Be2Ru.

Published in:

Chemistry - A European Journal, 2023, v. 29, n. 33, p. 1, doi. 10.1002/chem.202300578

By:

Agnarelli, Laura;
Prots, Yurii;
Ormeci, Alim;
Ramlau, Reiner;
Krnel, Mitja;
Svanidze, Eteri;
König, Markus;
Schmidt, Marcus;
Burkhardt, Ulrich;
Leithe‐Jasper, Andreas;
Grin, Yuri

Publication type:

Article

Theoretical study of the mechanical and electronic properties of [111]-Si nanowires with interstitial lithium.

Published in:

Journal of Materials Science: Materials in Electronics, 2018, v. 29, n. 18, p. 15795, doi. 10.1007/s10854-018-9331-6

By:

González-Macías, A.;
Salazar, F.;
Miranda, A.;
Trejo, A.;
Hernández-Hernández, I. J.;
Pérez, L. A.;
Cruz-Irisson, M.

Publication type:

Article

Resonant inelastic x-ray scattering in warm-dense Fe compounds beyond the SASE FEL resolution limit.

Published in:

Communications Physics, 2024, v. 7, n. 1, p. 1, doi. 10.1038/s42005-024-01752-0

By:

Forte, Alessandro;
Gawne, Thomas;
Alaa El-Din, Karim K.;
Humphries, Oliver S.;
Preston, Thomas R.;
Crépisson, Céline;
Campbell, Thomas;
Svensson, Pontus;
Azadi, Sam;
Heighway, Patrick;
Shi, Yuanfeng;
Chin, David A.;
Smith, Ethan;
Baehtz, Carsten;
Bouffetier, Victorien;
Höppner, Hauke;
Amouretti, Alexis;
McGonegle, David;
Harmand, Marion;
Collins, Gilbert W.

Publication type:

Article

Importance of spin‐orbit coupling on photovoltaic properties of Pb‐free vacancy ordered double perovskites halides X2TeY6 (X = Cs, Rb, and Y = I, Br, Cl): First‐principles calculations.

Published in:

International Journal of Energy Research, 2022, v. 46, n. 6, p. 8433, doi. 10.1002/er.7631

By:

Dahbi, Smahane;
Tahiri, Najim;
El Bounagui, Omar;
Ez‐Zahraouy, Hamid

Publication type:

Article

Theoretical investigations of alkaline earth hydrides XH2 (XCa, Sr, and Ba) for hydrogen storage applications.

Published in:

International Journal of Energy Research, 2021, v. 45, n. 11, p. 16383, doi. 10.1002/er.6887

By:

Telfah, Ahmad;
Guendouz, Djemaa;
Charifi, Zoulikha;
Baaziz, Hakim;
Alsaad, Ahmad Mohammad;
Hergenröder, Roland;
Sabirianov, Renat

Publication type:

Article

Ab‐initio study of opto‐electronic and thermoelectric properties of direct bandgap double perovskites Rb2XGaBr6 (XNa, K).

Published in:

International Journal of Energy Research, 2021, v. 45, n. 6, p. 9241, doi. 10.1002/er.6455

By:

Haq, Anwar Ul;
Mustafa, Ghulam M.;
Amin, Muhammad;
Ramay, Shahid M.;
Mahmood, Asif

Publication type:

Article

Theoretical Enhancement of Thermoelectric Properties of Sr 1–x La x TiO 3.

Published in:

Integrated Ferroelectrics, 2014, v. 155, n. 1, p. 111, doi. 10.1080/10584587.2014.905364

By:

Singsoog, Kunchit;
Seetawan, Tosawat;
Vora-Ud, Athon;
Thanachayanont, Chanchana

Publication type:

Article

Electronic structures of Pd30Pt17.5Cu32.5P20 bulk metallic glass.

Published in:

Physica Status Solidi (B), 2016, v. 253, n. 4, p. 676, doi. 10.1002/pssb.201552553

By:

Hosokawa, Shinya;
Sato, Hitoshi;
Nakatake, Masashi;
Nishiyama, Nobuyuki

Publication type:

Article

Tailoring properties of graphene with vacancies.

Published in:

Physica Status Solidi (B), 2014, v. 251, n. 3, p. 555, doi. 10.1002/pssb.201300301

By:

Pokropivny, Alex V.;
Ni, Yuxiang;
Chalopin, Yann;
Solonin, Yuri M.;
Volz, Sebastian

Publication type:

Article

Structural model of semi-metallic carbon nanotubes.

Published in:

Physica Status Solidi (B), 2013, v. 250, n. 12, p. 2627, doi. 10.1002/pssb.201300086

By:

Dmitrović, Saša;
Popović, Zoran P.;
Damnjanović, Milan;
Milošević, Ivanka

Publication type:

Article

Formation and stability of Rh2Cd5 and its strucural correlation with RhCd and Rh3Cd5−δ (δ ∼ 0.56).

Published in:

Zeitschrift für Kristallographie. Crystalline Materials, 2022, v. 237, n. 6/7, p. 233, doi. 10.1515/zkri-2022-0008

By:

Roy, Nilanjan;
Koley, Biplab;
Harshit;
Jana, Partha P.

Publication type:

Article

Effect of alloying Li on lithium-ion batteries applicability of two-dimensional TiN and TiC as novel electrode materials: a first principle study.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-42954-w

By:

Shirvani, Fatemeh;
Jafari, Mohammad Reza;
Shokri, Aliasghar

Publication type:

Article

Electronic correlations in epitaxial CrN thin film.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-42733-7

By:

Kalal, Shailesh;
Nayak, Sanjay;
Sahoo, Sophia;
Joshi, Rajeev;
Choudhary, Ram Janay;
Rawat, Rajeev;
Gupta, Mukul

Publication type:

Article

Effect of alloying Li on lithium-ion batteries applicability of two-dimensional TiN and TiC as novel electrode materials: a first principle study.

Published in:

Scientific Reports, 2023, v. 13, n. 1, p. 1, doi. 10.1038/s41598-023-42954-w

By:

Shirvani, Fatemeh;
Jafari, Mohammad Reza;
Shokri, Aliasghar

Publication type:

Article

Numerical Simulation of a 2D Layered Anode for use in Lithium-Ion Batteries.

Published in:

International Journal of Computational Methods, 2021, v. 18, n. 9, p. 1, doi. 10.1142/S0219876221500328

By:

Galashev, Alexander

Publication type:

Article

Effect of Graphitic Carbon Nitride on the Electronic and Catalytic Properties of Ru Nanoparticles for Ammonia Synthesis.

Published in:

Catalysis Letters, 2016, v. 146, n. 11, p. 2324, doi. 10.1007/s10562-016-1862-y

By:

Ma, Zhanwei;
Zhao, Shengli;
Xiong, Xumao;
Hu, Bin;
Song, Chengli

Publication type:

Article

First-principles calculations of electronic structure of rhodochrosite with impurity.

Published in:

Physicochemical Problems of Mineral Processing, 2020, v. 56, n. 1, p. 195, doi. 10.5277/ppmp19097

By:

Guichun He;
Kun Li;
Tengbo Guo;
Shaoping Li;
Chaojun Huang;
Qinghua Zeng

Publication type:

Article

Vestigial singlet pairing in a fluctuating magnetic triplet superconductor and its implications for graphene superlattices.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-45950-4

By:

Poduval, Prathyush P.;
Scheurer, Mathias S.

Publication type:

Article

Vestigial singlet pairing in a fluctuating magnetic triplet superconductor and its implications for graphene superlattices.

Published in:

Nature Communications, 2024, v. 15, n. 1, p. 1, doi. 10.1038/s41467-024-45950-4

By:

Poduval, Prathyush P.;
Scheurer, Mathias S.

Publication type:

Article

First Principles Study on Li-doped and Li,O-codoped AlN.

Published in:

Materials Science / Medziagotyra, 2019, v. 25, n. 1, p. 17, doi. 10.5755/j01.ms.25.1.19138

By:

Honglei WU;
Zuoyan QIN;
Zheng YAN;
Zhenhua SUN;
Baikui LI;
Ruisheng ZHENG

Publication type:

Article

Atomically Dispersed Metal Atoms: Minimizing Interfacial Charge Transport Barrier for Efficient Carbon-Based Perovskite Solar Cells.

Published in:

Nano-Micro Letters, 2025, v. 17, n. 1, p. 1, doi. 10.1007/s40820-024-01639-3

By:

Shi, Yanying;
Cheng, Xusheng;
Wang, Yudi;
Li, Wenrui;
Shang, Wenzhe;
Liu, Wei;
Lu, Wei;
Cheng, Jiashuo;
Liu, Lida;
Shi, Yantao

Publication type:

Article

Modulating p‐Orbital of Bismuth Nanosheet by Nickel Doping for Electrocatalytic Carbon Dioxide Reduction Reaction.

Published in:

ChemSusChem, 2022, v. 15, n. 15, p. 1, doi. 10.1002/cssc.202200752

By:

Wei, Helei;
Tan, Aidong;
Xiang, Zhipeng;
Zhang, Jie;
Piao, Jinhua;
Liang, Zhenxing;
Wan, Kai;
Fu, Zhiyong

Publication type:

Article

Effect of doping and defects on the optoelectronic properties of ZrSe2 based on the first principle.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 12, p. 1, doi. 10.1007/s00894-023-05790-3

By:

Sun, Shihang;
Yang, Lu;
Bao, Jinlin;
Zhao, Yanshen;
Wei, Xingbin;
Liu, Huaidong;
Ni, Junjie;
Tang, Xinying

Publication type:

Article

Theoretical insight of stabilities and optoelectronic properties of double perovskite Cs2CuIrF6: Ab-initio calculations.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05588-3

By:

Caid, Messaoud;
Rached, Youcef;
Rached, Djamel;
Rached, Habib

Publication type:

Article

Adsorption of hazardous atoms on the surface of TON zeolite and bilayer silica: a DFT study.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 6, p. 1, doi. 10.1007/s00894-020-04381-w

By:

Shahmoradi, A.;
Ghorbanzadeh Ahangari, M.;
Jahanshahi, M.;
Hamed Mashhadzadeh, Amin

Publication type:

Article

Theoretical study of nitrogen, boron, and co-doped (B, N) armchair graphene nanoribbons.

Published in:

Journal of Molecular Modeling, 2020, v. 26, n. 4, p. 1, doi. 10.1007/s00894-020-4307-x

By:

Javan, Masoud;
Jorjani, Roza;
Soltani, Ali Reza

Publication type:

Article

An Occam's razor approach to chemical hardness: lex parsimoniae.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 12, p. 1, doi. 10.1007/s00894-018-3864-8

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

The Hellmann-Feynman theorem: a perspective.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 9, p. 1, doi. 10.1007/s00894-018-3784-7

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Electronegativity—a perspective.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3740-6

By:

Politzer, Peter;
Murray, Jane S.

Publication type:

Article

Computational study of the NO, SO2, and NH3 adsorptions on fragments of 3N-graphene and Al/3N graphene.

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 8, p. 1, doi. 10.1007/s00894-018-3734-4

By:

Song, Yao-Dong;
Wang, Liang;
Wang, Qian-Ting

Publication type:

Article

Insight into π-hole interactions containing the inorganic heterocyclic compounds SN/SNP.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 8, p. 1, doi. 10.1007/s00894-017-3407-8

By:

Lu, Bo;
Zhang, Xueying;
Meng, Lingpeng;
Zeng, Yanli

Publication type:

Article

Interaction between chloride ions mediated by carbon nanotubes: a chemical attraction.

Published in:

Journal of Solid State Electrochemistry, 2020, v. 24, n. 11/12, p. 3207, doi. 10.1007/s10008-020-04802-z

By:

Dominguez-Flores, Fabiola;
Santos, Elizabeth;
Schmickler, Wolfgang;
Juarez, Fernanda

Publication type:

Article

Operando magnetometry on LiCoO during charging/discharging.

Published in:

Journal of Solid State Electrochemistry, 2016, v. 20, n. 5, p. 1491, doi. 10.1007/s10008-015-3110-6

By:

Topolovec, Stefan;
Kren, Harald;
Klinser, Gregor;
Koller, Stefan;
Krenn, Heinz;
Würschum, Roland

Publication type:

Article

Electrochemical and oxygen reduction properties of pristine and nitrogen-doped few layered graphene nanoflakes (FLGs).

Published in:

Journal of Solid State Electrochemistry, 2013, v. 17, n. 8, p. 2139, doi. 10.1007/s10008-013-2073-8

By:

Soin, Navneet;
Roy, Susanta;
Sharma, Surbhi;
Thundat, Thomas;
McLaughlin, James

Publication type:

Article

Tunneling Spectroscopy for Electronic Bands in Multi-Walled Carbon Nanotubes with Van Der Waals Gap.

Published in:

Molecules, 2021, v. 26, n. 8, p. 2128, doi. 10.3390/molecules26082128

By:

Choi, Dong-Hwan;
Lee, Seung Mi;
Jeong, Du-Won;
Lee, Jeong-O;
Ha, Dong Han;
Bae, Myung-Ho;
Kim, Ju-Jin

Publication type:

Article

Monitoring of Nonadiabatic Effects in Individual Chromophores by Femtosecond Double-Pump Single-Molecule Spectroscopy: A Model Study.

Published in:

Molecules, 2019, v. 24, n. 2, p. 231, doi. 10.3390/molecules24020231

By:

Gelin, Maxim F.;
Palacino-González, Elisa;
Chen, Lipeng;
Domcke, Wolfgang;
Fitter, Jörg

Publication type:

Article

Optical Characteristics of CdTe Films Deposited on Different Substrates by Thermal Evaporation in a Quasi-Closed Volume.

Published in:

Journal of Applied Spectroscopy, 2024, v. 91, n. 4, p. 729, doi. 10.1007/s10812-024-01777-x

By:

Akobirova, A. T.;
Golovchuk, V. I.;
Lukashevich, M. G.;
Mudryi, A. V.;
Sultonov, N. S.;
Zhivulko, V. D.

Publication type:

Article

Calculation of the Density of Electronic States in the Valence Band from Experimental Interband Absorption Spectra of Amorphous Semiconductors.

Published in:

Journal of Applied Spectroscopy, 2021, v. 88, n. 3, p. 501, doi. 10.1007/s10812-021-01200-9

By:

Ikramov, R. G.;
Nuriddinova, M. A.;
Muminov, K. A.

Publication type:

Article

Electronic Structure of Cd-Substituted Silicon Clathrates.

Published in:

Inorganic Materials, 2024, v. 60, n. 9, p. 1055, doi. 10.1134/S0020168524701413

By:

Borshch, N. A.;
Pereslavtseva, N. S.;
Radina, V. R.;
Kurganskii, S. I.

Publication type:

Article

SrMg2Ga2 with ThCr2Si2-type structure.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2023, v. 78, n. 6, p. 389, doi. 10.1515/znb-2023-0028

By:

Reimann, Maximilian Kai;
Matar, Samir F.;
Pöttgen, Rainer

Publication type:

Article

Synthesis, crystal and electronic structure of BaLi2Cd2Ge2.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2021, v. 76, n. 10-12, p. 689, doi. 10.1515/znb-2021-0114

By:

Baranets, Sviatoslav;
Ovchinnikov, Alexander;
Bobev, Svilen

Publication type:

Article

The untypical high-pressure Zintl phase SrGe6.

Published in:

Zeitschrift für Naturforschung B: A Journal of Chemical Sciences, 2020, v. 75, n. 1/2, p. 209, doi. 10.1515/znb-2019-0197

By:

Schwarz, Ulrich;
Castillo, Rodrigo;
Hübner, Julia M.;
Wosylus, Aron;
Prots, Yurii;
Bobnar, Matej;
Grin, Yuri

Publication type:

Article

Gas-Sensing Properties of Dissolved Gases in Insulating Material Adsorbed on SnO 2 –GeSe Monolayer.

Published in:

Chemosensors, 2022, v. 10, n. 6, p. 212, doi. 10.3390/chemosensors10060212

By:

Guo, Liang-Yan;
Liang, Suning;
Yang, Zhi;
Jin, Lingfeng;
Tan, Yaxiong;
Huang, Zhengyong

Publication type:

Article

First principles study of L10 FeNi at the Earth's core conditions.

Published in:

High Temperatures - High Pressures, 2017, v. 46, n. 2, p. 141

By:

Pandya, N. Y.;
Mevada, A. D.;
Gajjar, P. N.

Publication type:

Article

Ab initio studies of thermal and superconducting properties of Ti3M intermetallic compounds (M = Au, Pt and Ir).

Published in:

High Temperatures - High Pressures, 2015, v. 44, n. 2, p. 125

By:

SATHYAKUMARI, V. S.;
SANKAR, S.;
MAHALAKSHMI, K.

Publication type:

Article

Ab initio studies of thermal and superconducting properties of Ti3M intermetallic compounds (M = Au, Pt and Ir).

Published in:

High Temperatures - High Pressures, 2015, v. 44, n. 2, p. 125

By:

SATHYAKUMAR, V. S.;
SANKAR, S.;
MAHALAKSHMI, K.

Publication type:

Article

Accelerated mapping of electronic density of states patterns of metallic nanoparticles via machine-learning.

Published in:

Scientific Reports, 2021, v. 11, n. 1, p. 1, doi. 10.1038/s41598-021-91068-8

By:

Bang, Kihoon;
Yeo, Byung Chul;
Kim, Donghun;
Han, Sang Soo;
Lee, Hyuck Mo

Publication type:

Article

Ab Initio and Theoretical Study on Electron Transport through Polyene Junctions in between Carbon Nanotube Leads of Various Cuts.

Published in:

Scientific Reports, 2020, v. 10, n. 1, p. 1, doi. 10.1038/s41598-020-63363-3

By:

Chen, Yiing-Rei;
Lin, Ming-Kuan;
Chan, Dun-Hao;
Lin, Kuan-Bo;
Kaun, Chao-Cheng

Publication type:

Article

Comparative Study of the Structural and Electronic Properties of Orthorhombic CH3NH3PMI3 Hybrid Perovskite for Solar Cell Applications.

Published in:

Nigerian Journal of Technology, 2021, v. 40, n. 4, p. 616, doi. 10.4314/njt.v40i4.8

By:

Chibueze, T. C.

Publication type:

Article