806 results on '"Liu, Qi-Jun"'
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52. First-principle calculations of the structural, vibrational, mechanical, electronic, and optical properties of ε-O8 under pressure
53. The structural, mechanical and electronic properties of Ti–Al-based compounds by first-principles calculations
54. Screening criteria for high-performance p-type transparent conducting materials and their applications
55. First-principles calculation of structural, electronic, optical, and mechanical properties of SrVO3.
56. First‐Principles Studies of Structural, Mechanical, Electronic, and Optical Properties of CsCuO.
57. Structural and electronic properties of clathrate-like hydride: MH6 and MH9 (M = Sc, Y, La).
58. Theoretical study on isostructural pressure-induced phase transition of solid ethane at extremely low temperature
59. First-principles analysis of desired inherent photovoltaic functionalities of tetragonal CuAlX2 (X=O, S, Se and Te)
60. Probing into the theory of impact sensitivity: propelling the understanding of phonon–vibron coupling coefficients
61. Electronic structures, effective masses and optical properties of B6Ch (Ch=O, S, Se, Te) based on DFT study
62. Prediction of chemical bond breaking in insensitive high-energy energetic materials at high temperature and pressure.
63. Elastic stability criteria of seven crystal systems and their application under pressure: Taking carbon as an example.
64. A member of p-type TCO family: Sn2TaxNb2-xO7 with a tunable band gap and controllable hole mobility
65. First-principles calculations of the electronic, vibrational, and thermodynamic properties of 2,6-diamino-3,5-dinitropyrazine-1-oxide (LLM-105)
66. Phonon, Electronic Structure and Mechanical Properties of Superhard Material BC2N from First-Principles Calculations
67. Density functional theory study on the structural, electronic, optical and photocatalytic properties of BaTa2O6, Ba2Ta15O32, Ba3Ta5O15 and Ba5Ta4O15
68. Density functional theory study on the electronic and photocatalytic properties of different phases for Ba2BiTaO6
69. Optical, electronic, and mechanical properties of p-type conductive oxide BaBiO3: A density functional theory study
70. Phonons splitting induces the second harmonic of tetragonal KH2PO4 by first-principles calculations
71. Structural softening of solid nitrogen under pressure by first-principles calculations
72. The Applicable Guideline for the Three Criteria in Identifying p/n-Type Characteristics.
73. A Method for Predicting the Melting Temperature of Ionic Compounds.
74. Structural, elastic, mechanical, electronic, and optical properties of cubic K2Pb2O3 from first-principle study.
75. The comparative study of structural, electronic, and optical properties of hydrogen peroxide and its dihydrate under pressures: first-principle calculations
76. Structural, electronic, and mechanical properties of Y7Ru4InGe12: a first-principle study
77. Optical transparency, carrier mobility, and electrical conductivity of La-based copper layered oxychalcogenides: A density functional theory study
78. Inversely deducing the initiation mechanism of energetic materials under pressure from possible defect states in nitromethane
79. The light/impact sensitive orientations of energetic material dihydroxyl ammonium 5,5′-bistetrazole-1,1′-diolate (TKX-50) from first-principles calculations
80. The shape type of bonds and the direction of phonons in orthorhombic BC2N from first-principles calculations
81. Structural, electronic, and optical properties of three types Ca3N2 from first-principles study
82. Initial decomposition mechanism of H2O2 at high temperature and pressure
83. The initial reaction mechanism of FOX-7 under high temperature and high pressure
84. First-principles study of the structural phase transition process of solid nitrogen under pressure
85. HMX/NMP cocrystal explosive: first-principles calculations
86. Electronic, optical, and vibrational properties of B3N3H6 from first-principles calculations
87. The study of spectroscopy and vibrational assignments of high nitrogen material 1,1′-azobis-1,2,3-triazole
88. Shock temperature of liquid nitrogen under pressure using a combination of multi-channel pyrometer and Doppler pin system
89. Band structures, effective masses and exciton binding energies of perovskite polymorphs of CH3NH3PbI3
90. Structural and electronic properties of Nb-Cr-Si based alloys: First-principles calculations
91. Phase stability, mechanical and electronic properties of Hf-Te alloys from first-principles calculations
92. First-principles analysis of vibrational modes of calcite, magnesite and dolomite
93. Effects of different phases, compositional change, and doping on ductility improvement of NbAl3 phases
94. Structural, electronic, elastic and mechanical properties of NbC-based compounds: First-principles calculations
95. First-principles study of structural, elastic, and electronic properties of triclinic TATB under different pressures
96. In situ Raman measurements of z-cut α-quartz shocked to 10 GPa
97. First-principles calculation of electronic, vibrational, and thermodynamic properties of triaminoguanidinium nitrate
98. First-principles calculations of effects of pressure on paramagnetic, ferromagnetic, and antiferromagnetic spin-web Cu3TeO6
99. A DFT-D study on influences of molecular vacancy, water and ethylenediamine substitutions on structural and electronic properties of nitromethane
100. Recover of C3N4 nanoparticles under high-pressure by shock wave loading
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