Papers citing Comparison of approximations in density functional theory calculations: Energetics and structure of binary oxides
First-principles study of Ti-doped sapphire. I. Formation and optical transition properties of titanium pairs
Physical review. B./Physical review. B · 2021-10-04
Weiguo Jing, Mingzhe Liu, Jun Wen, Lixin Ning, Min Yu Yin, Chang‐Kui Duan
Read original paper ↗ ·First-principles study of Ti-doped sapphire. II. Formation and reduction of complex defects
Physical review. B./Physical review. B · 2021-10-04
Weiguo Jing, Mingzhe Liu, Jun Wen, Lixin Ning, Min Yu Yin, Chang‐Kui Duan
Read original paper ↗ ·A machine learning approach to predict thermal expansion of complex oxides
Computational Materials Science · 2021-11-20
Jian Peng, N. S. Harsha Gunda, Craig A. Bridges, Sangkeun Matthew Lee, J. Allen Haynes, Dongwon Shin
Read original paper ↗ ·Thermal Properties and Pressure-Dependent Elastic Constants of Cadmium Stannate as a Substrate for Mems: An Ab Initio Study
Physica B Condensed Matter · 2022-01-01
Nicholas O. Ongwen, Erick Ogam, Zine El Abiddine Fellah, Maxwell J. Mageto, Herrick Othieno, Henry O. Otunga
Read original paper ↗ ·Understanding and controlling the formation of surface anion vacancies for catalytic applications
Catalysis Science & Technology · 2022-01-01
Shinya Mine, Takashi Toyao, Yoyo Hinuma, Ken‐ichi Shimizu
Read original paper ↗ ·CO Oxidation with Atomically Dispersed Catalysts: Insights from the Energetic Span Model
ACS Catalysis · 2022-01-24
Selin Bac, Shaama Mallikarjun Sharada
Read original paper ↗ ·The Sensitivity of Metal Oxide Electrocatalysis to Bulk Hydrogen Intercalation: Hydrogen Evolution on Tungsten Oxide
Journal of the American Chemical Society · 2022-03-15
Evan V. Miu, James R. McKone, Giannis Mpourmpakis
Read original paper ↗ ·Metal–Metal Bonding as an Electrode Design Principle in the Low-Strain Cluster Compound LiScMo 3 O 8
Journal of the American Chemical Society · 2022-03-25
Kira E. Wyckoff, Jonas L. Kaufman, Sun Woong Baek, Christian Dolle, Joshua J. Zak, Jadon M. Bienz, Linus Kautzsch, Rebecca C. Vincent, Arava Zohar, Kimberly A. See, Yolita M. Eggeler, Laurent Pilon, Anton Van der Ven, Ram Seshadri
Read original paper ↗ ·Machine learning molecular dynamics simulations toward exploration of high-temperature properties of nuclear fuel materials: case study of thorium dioxide
Scientific Reports · 2022-06-13
Keita Kobayashi, Masahiko Okumura, Hiroki Nakamura, Mitsuhiro Itakura, Masahiko Machida, M. Cooper
Read original paper ↗ ·Phase stability, phonon, electronic, and optical properties of not-yet-synthesized CsScS2, CsYS2, and APmS2 (A= Li, Na, K, Rb, Cs) materials: Insights from first-principles calculations
Materials Science in Semiconductor Processing · 2022-07-03
Adel Allal, Mohamed Halit, Salima Saib, Wei Dong Luo, Rajeev Ahuja
Read original paper ↗ ·Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO3
Research Square · 2022-07-29
Zhiming Wang, Bin Lao, Peitao Liu, Xuan Zheng, Zengxing Lu, Sheng Li, Kenan Zhao, Liguang Gong, Tao Tang, Keyi Wu, Youguo Shi, Yan Sun, Xin-Qiu Chen, Run‐Wei Li
Read original paper ↗ ·Defect levels of 3dn transition-metal series in wide-gap oxide and fluoride insulators: A first-principles study
Physical review. B./Physical review. B · 2022-08-03
Weiguo Jing, Mingzhe Liu, Xiantao Wei, Chong‐Geng Ma, Min Yu Yin, Chang‐Kui Duan
Read original paper ↗ ·First-principles calculations to investigate structural, electronic, mechanical, optical, thermophysical and vibrational properties of TaFeSb
International Journal of Modern Physics B · 2022-09-22
Atul Gour, Rahul Rathore, Sadhna Singh, B. S. Arya
Read original paper ↗ ·Stability and electronic properties of layered NaMnO2 using the SCAN(+U)
Journal of the Korean Physical Society · 2022-09-27
Haeyoon Jung, Jiyeon Kim, Sooran Kim
Read original paper ↗ ·Accurate Electronic Properties and Intercalation Voltages of Olivine-Type Li-Ion Cathode Materials from Extended Hubbard Functionals
PRX Energy · 2022-10-31
Iurii Timrov, Francesco Aquilante, Matteo Cococcioni, Nicola Marzari
Read original paper ↗ ·MgXN2 (X = Hf/Zr) Monolayers: Auxetic Semiconductor with Highly Anisotropic Optical/Mechanical Properties and Carrier Mobility
The Journal of Physical Chemistry Letters · 2022-11-07
Pengfei Li, Yuehua Xu, Changhao Liang, Xiao Cheng Zeng
Read original paper ↗ ·A theoretical study on pseudo Mott phase transition of vanadium dioxide
Physical Chemistry Chemical Physics · 2022-12-12
Jin-Yi Miao, Wen-Xuan Wang, Zhenyi Jiang, Xiaodong Zhang, Ji-Ming Zheng, Aijun Du
Read original paper ↗ ·Creating superconductivity in WB2 through pressure-induced metastable planar defects
Nature Communications · 2022-12-22
Jinhyuk Lim, Ajinkya C. Hire, Yundi Quan, J. S. Kim, Stephen Xie, Shubham Sinha, Ravhi S. Kumar, Dmitry Popov, Changyong Park, Russell J. Hemley, Yogesh K. Vohra, J. J. Hamlin, Richard G. Hennig, P. J. Hirschfeld, Gregory R. Stewart
Read original paper ↗ ·Anisotropic linear and nonlinear charge-spin conversion in topological semimetal SrIrO 3
Physical review. B./Physical review. B · 2022-12-23
Bin Lao, Peitao Liu, Xuan Zheng, Zengxing Lu, Sheng Li, Kenan Zhao, Liguang Gong, Tao Tang, Keyi Wu, Youguo Shi, Yan Sun, Xing‐Qiu Chen, Run‐Wei Li, Zhiming Wang
Read original paper ↗ ·Nanolaminated Fe2AB2 and Mn2AB2 (A = Al,Si,Ga,In) materials and the assessment of their electronic correlations
Physical Review Materials · 2022-12-28
Edirisuriya M. Dilanga Siriwardane, Turan Birol, Onur Erten, Deniz Çakır
Read original paper ↗ ·Decisive role of electronic structure in electroanalysis for sensing materials: Insights from density functional theory
TrAC Trends in Analytical Chemistry · 2023-02-09
Zong‐Yin Song, Yong-Yu Li, Yong-Yu Li, Wanchun Duan, Xiang-Yu Xiao, Zhiwei Gao, Yong-Huan Zhao, Bo Liang, Shi-Hua Chen, Pei‐Hua Li, Meng Yang, Xing‐Jiu Huang
Read original paper ↗ ·Theoretical design of optoelectronic semiconductors
Chinese Science Bulletin (Chinese Version) · 2023-02-09
Muchen Li, Xinjiang Wang, Jiahao Xie, Xiaoyu Wang, Hongshuai Zou, Xiaoyu Yang, Lijun Zhang
Read original paper ↗ ·Luminescence Mechanism of ns2 Ions in Cs2(Sn/Hf)Cl6 Revealed by First-Principles Calculations
The Journal of Physical Chemistry C · 2023-02-14
Ruijie Hao, Mingzhe Liu, Min Yu Yin, Chang‐Kui Duan
Read original paper ↗ ·Metal-to-Insulating Transition in the Perovskite System YSr2Cu2FeO8−δ(0 < δ < 1) Modeled by DFT Methods
Inorganic Chemistry · 2023-02-14
Marianela Gómez-Toledo, Sara A. López‐Paz, Susana García‐Martín, Maria Elena Arroyo-de Dompablo
Read original paper ↗ ·Strongly constrained and appropriately normed density functional theory exchange-correlation functional applied to rare earth oxides
Physical review. B./Physical review. B · 2023-03-06
Álvaro Adrián Carrasco Álvarez, Manuel Bibès, W. Prellier, Julien Varignon
Read original paper ↗ ·Oxygen vacancies in α-(Al x Ga1−x )2O3 alloys: a first-principles study
Applied Physics Express · 2023-05-26
Takanori Ishii, Akira Takahashi, Teruya Nagafuji, Fumiyasu Oba
Read original paper ↗ ·Surface reactivity of VOx/CeO2 (1 1 1) and the impact of transition metal doping of CeO2 support on oxidative dehydrogenation of propane
Journal of Catalysis · 2023-06-25
Anoop P. Pushkar, Jithin John Varghese
Read original paper ↗ ·Prediction of Stable Surfaces of Metal Oxides through the Unsaturated Coordination Index
ACS Omega · 2023-08-01
Shunsaku Yasumura, Takashi Kamachi, Takashi Toyao, Ken‐ichi Shimizu, Yoyo Hinuma
Read original paper ↗ ·Comparison of Matlantis and VASP Bulk Formation and Surface Energies in Metal Hydrides, Carbides, Nitrides, Oxides, and Sulfides
Chemistry Letters · 2023-08-18
Shinya Mine, Takashi Toyao, Ken‐ichi Shimizu, Yoyo Hinuma
Read original paper ↗ ·Global and Local Connectivities Describe Hydrogen Intercalation in Metal Oxides
Physical Review Letters · 2023-09-07
Evan V. Miu, James R. McKone, Giannis Mpourmpakis
Read original paper ↗ ·Fully autonomous materials screening methodology combining first-principles calculations, machine learning and high-performance computing system
Science and Technology of Advanced Materials Methods · 2023-09-25
Akira Takahashi, Kei Terayama, Yu Kumagai, Ryo Tamura, Fumiyasu Oba
Read original paper ↗ ·Efficient DFT prediction of chemical and structural stability using van der Waals correction: application for A3B2Ga3O12 garnets (A = Lu, Y and B = Al, Sc)
Journal of Physics Condensed Matter · 2023-11-29
Sittichain Pramchu, Chumpol Supatutkul, Phatthranit Srisakonsub
Read original paper ↗ ·Physics of superconducting nickel oxides from first principles calculations
Unknown journal · 2023-12-18
Álvaro Adrián Carrasco Álvarez
Read original paper ↗ ·Surface and volume energies of α-, β-, and κ-Ga 2 O 3 under epitaxial strain induced by a sapphire substrate
Journal of Materials Chemistry C · 2023-12-29
Ilaria Bertoni, Aldo Ugolotti, Emilio Scalise, Leo Miglio
Read original paper ↗ ·Understanding the role of carboxylic acid surfactants in the growth inhibition effect during area-selective atomic layer deposition: the case of ZnO growth on Cu and Cu 2 O
Physical Chemistry Chemical Physics · 2024-01-01
L. E. López-González, Rodrigo Ponce-Pérez, Hugo Tiznado, J. Guerrero-Sánchez
Read original paper ↗ ·Selective formation of metastable polymorphs in solid-state synthesis
Science Advances · 2024-01-17
Yan Zeng, Nathan J. Szymanski, Tanjin He, KyuJung Jun, Leighanne C. Gallington, Haoyan Huo, Christopher J. Bartel, Bin Ouyang, Gerbrand Ceder
Read original paper ↗ ·Tailoring the Mechanical Properties of X–C–Si (X = Al, Mg) Alloys for Aerospace and Automotive Industries: An ab Initio Study
Science of Advanced Materials · 2024-02-01
Adel Bandar Alruqi
Read original paper ↗ ·Temperature-induced suppression of structural disproportionation in paramagnetic quantum materials
Journal of Applied Physics · 2024-02-02
Himanshu Joshi, Mateusz Wlazło, Harshan Reddy Gopidi, Oleksandr I. Malyi
Read original paper ↗ ·Where are the Excess Electrons in Subvalent Compounds? The Case of Ag7Pt2O7
Inorganic Chemistry · 2024-03-18
Fernando Izquierdo‐Ruiz, Miguel Á. Salvadó, Álvaro Lobato, José Manuel Recio
Read original paper ↗ ·Electronic transport and optical properties of five different phases (α, β, ε, δ and γ) of Ga2O3: A first-principles study
Physica B Condensed Matter · 2024-03-27
Jiaqi Ding, Yan Liu, Xiyu Gu, Li Zhang, Xiaodong Zhang, Xiang 'Anthony' Chen, Wenjuan Liu, Yao Cai, Shishang Guo, Chengliang Sun
Read original paper ↗ ·Band Alignment of Oxides by Learnable Structural-Descriptor-Aided Neural Network and Transfer Learning
Journal of the American Chemical Society · 2024-03-28
Shin Kiyohara, Yoyo Hinuma, Fumiyasu Oba
Read original paper ↗ ·Resonant transition metal Ti or Ta doping in high mobility transparent conducting CdO: The effects of doping concentration
Physical Review Materials · 2024-04-22
Chao Ping Liu, Shan Wu, Yang Zhang, Shen Jie Zha, Gui Shan Liu, Xiong Jing Chen, Bei Deng, Chun Yuen Ho, Kin Man Yu
Read original paper ↗ ·Ab-initio calculations of cubic and tetragonal ZrO2 doped with Cd, Y, Y+Nb, Y+Ta- charge-compensating dopants: Structural and electrostatic calculations
Radiation Physics and Chemistry · 2024-05-03
I. Najdhefer, Ana Kapidžić
Read original paper ↗ ·Site-Sensitivity of CO Oxidation Kinetics Catalyzed by Atomically Dispersed Pt1/TiO2
The Journal of Physical Chemistry C · 2024-06-06
Selin Bac, Nicholas D. Humphrey, Shaama Mallikarjun Sharada
Read original paper ↗ ·Thermodynamic modeling of the Hf-Ta-O system for the design of oxidation resistant HfC-TaC ceramics
Open Ceramics · 2024-06-07
Rahim Zaman, Elizabeth J. Opila, Bi‐Cheng Zhou
Read original paper ↗ ·Elucidating the Electrochemical Properties of LiFe0.5Mn1.5O4 as a High-Voltage, Low-Cost Material
The Journal of Physical Chemistry C · 2024-06-27
Icíar Monterrubio, Oier Lakuntza, Montse Casas‐Cabanas, Marine Reynaud, Javier Carrasco, Amaia Saracibar
Read original paper ↗ ·Advancements and Challenges in the Integration of Indium Arsenide and Van der Waals Heterostructures
Small · 2024-07-19
Tiantian Cheng, Yuxin Meng, Man Luo, Jiachi Xian, Wenjin Luo, Weijun Wang, Fangyu Yue, Johnny Chung Yin Ho, Chenhui Yu, Junhao Chu
Read original paper ↗ ·Employing the DFT engineering to tune the optoelectronic properties and mechanical performance of Europium-doped Barium Magnesium Silicate (BMS): a comparative study using HSE06 and GGA+U+SO functionals
Physica Scripta · 2024-08-12
Arbab Zaki Ullah, Muhammad Tahir Khan, Sikander Azam, Muhammad Aamer, Xin Guo, Hosam O. Elansary, Wilayat Khan
Read original paper ↗ ·Putting error bars on density functional theory
Scientific Reports · 2024-08-30
Simuck F. Yuk, Irmak Sargin, Noah Meyer, Jaron T. Krogel, Scott P. Beckman, Valentino R. Cooper
Read original paper ↗ ·Water adsorption on ferroelectric PbTiO3 (0 0 1) surface: A density functional theory study
Journal of Colloid and Interface Science · 2024-09-10
Ijaz Ali, Jian-An Liu, Jian-An Liu, Li-Chang Yin, Lianzhou Wang, Gang Yu Liu
Read original paper ↗ ·