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µÚ1Õ Ð÷ ÂÛ 1

1.1 Òý ÑÔ 1

1.2 ÈȵçÐÔÄܵıíÕ÷ 2

1.2.1 Èȵçת»»Ð§ÂÊ 2

1.2.2 ÈȵçÓÅÖµZT 3

1.3 Ìá¸ß²ÄÁÏÈȵçÓÅÖµµÄ;¾¶ 9

1.3.1 Ìá¸ß¹¦ÂÊÒò×Ó 9

1.3.2 ½µµÍÈȵ¼ÂÊ 11

1.4 ±¾ÊéÖ÷ÒªÑо¿ÄÚÈÝ 13

²Î¿¼ÎÄÏ× 19

µÚ2Õ ÀíÂÛ»ù´¡¼°¼ÆËã·½·¨ 22

2.1 Ñо¿±³¾° 22

2.2 ¶Ô¶àÁ£×ÓϵͳµÄѦ¶¨ÚÌ·½³ÌµÄ½üËÆ 23

2.2.1 ·ÇÏà¶ÔÂÛ½üËÆ 24

2.2.2 ¾øÈȽüËÆ 24

2.2.3 µ¥µç×Ó½üËÆ 25

2.3 Ãܶȷºº¯ÀíÂÛ 29

2.3.1 ÍÐÂí˹-·ÑÃ×Ä£ÐÍ 29

2.3.2 »ôºà²®¸ñ-¿×¶÷¶¨Àí 30

2.3.3 ¿Æ¶÷-ÉòÂÀ¾Å·½³Ì 32

2.4 ½»»»¹ØÁª·ºº¯ 34

2.4.1 ¾ÖÓòÃܶȽüËÆ·ºº¯ 34

2.4.2 ¹ãÒåÌݶȽüËÆ·ºº¯ 35

2.4.3 LDA £¨GGA£©+U·½·¨ 35

2.4.4 ÔÓ»¯Ãܶȷºº¯£¨Hydrid Density Functional£© 36

2.5 µç×ÓBoltzmannÊäÔËÀíÂÛ 36

2.6 ±¾ÎIJÉÓõļÆËãÈí¼þ 37

2.6.1 VASPÈí¼þ°ü 37

2.6.2 WIEN2KÈí¼þ°ü 37

2.6.3 Phonopy 38

2.6.4 Phono3py 38

²Î¿¼ÎÄÏ× 39

µÚ3Õ ZintlÏàA5M2Pn6µÄ¾§¸ñ½á¹¹¡¢µç×ӽṹºÍÈȵçÌØÐÔ 42

3.1 As-As¼ü¶ÔCa5M2As6£¨M=Sn,Ga£©µç×ӽṹºÍÈȵçÐÔÖʵÄ

Ó°Ïì 43

3.1.1 ¾§¸ñ½á¹¹ 44

3.1.2 µç×ӽṹ 45

3.1.3 µç×ÓÊäÔËÐÔÖÊ 51

3.1.4 ÈÈÊäÔËÐÔÖÊ 55

3.1.5 С½á 56

3.2 As-As¼ü¶Ô»¯ºÏÎïCa5Ga2As6ºÍCa3GaAs3µÄµç×ӽṹºÍ

ÈȵçÌØÐÔµÄÓ°Ïì 56

3.2.1 Ca5Ga2As6ºÍCa3GaAs3µÄ¾§¸ñ½á¹¹ 57

3.2.2 µç×ӽṹ 58

3.2.3 ̬ÃÜ¶È 60

3.2.4 ÈȵçÌØÐÔ 62

3.2.5 С½á 65

3.3 Sr5Al2Sb6ºÍCa5Al2Sb6µç×ӽṹºÍÈȵçÌØÐÔ²îÒìµÄ

΢¹Û»úÖÆ 65

3.3.1 ¾§Ìå½á¹¹ 66

3.3.2 ²ôÔÓÌá¸ßSr5Al2Sb6µÄÈȵçÌØÐÔ 68

3.3.3 µç×ӽṹ 69

3.3.4 ÊäÔËÐÔÖÊ 73

3.3.5 С½á 76

3.4 Sr5Sn2As6µÄµç×ӽṹºÍÈȵçÌØÐÔ 76

3.4.1 ¾§Ìå½á¹¹ 77

3.4.2 µ¯ÐÔºÍÈÈѧÐÔÄÜ 78

3.4.3 µç×ÓÊäÔË 79

3.4.4 µç×ӽṹ 83

3.4.5 С½á 87

²Î¿¼ÎÄÏ× 87

µÚ4Õ Ìá¸ßZintlÏ໯ºÏÎïA5M2Pn6µÄÈȵçÌØÐÔ 91

4.1 A5M2Pn6×é³ÉÔªËص縺ÐԵIJ»Í¬¶ÔÈȵçÌØÐÔµÄÓ°Ïì 91

4.1.1 ¾§¸ñ½á¹¹ 91

4.1.2 µç×ӽṹ 92

4.1.3 µçÊäÔËÐÔÖÊ 94

4.1.4 С½á 96

4.2 ÈÜÖÊÔ­×ÓµÄÈܶÈÉÏÏÞ¶Ô²ôÔÓÔØÁ÷×ÓŨ¶ÈµÄÓ°Ïì 96

4.2.1 µç×ӽṹ 97

4.2.2 Ca5Al2Sb6µÄÊäÔËÐÔÖÊ 98

4.2.3 Ñ¡ÔñºÏÊʵIJôÔÓÔ­×Ó 101

4.2.4 С½á 103

4.3 Pb²ôÔÓµ÷¿ØÄÜ´ø½á¹¹¸ÄÉÆCa5In2Sb6µÄÈȵçÐÔÄÜ 104

4.3.1 ¾§¸ñ½á¹¹ 104

4.3.2 ÈȵçÊäÔËÐÔÖÊ 105

4.3.3 µç×ӽṹ 107

4.3.4 Pb²ôÔÓCa5In2Sb6µÄÈȵçÌØÐÔ 109

4.3.5 С½á 114

²Î¿¼ÎÄÏ× 114

µÚ5Õ ZintlÏàA3MPn3µÄ¾§¸ñ½á¹¹¡¢µç×ӽṹºÍÈȵçÌØÐÔ 117

5.1 Ca3AlSb3ºÍSr3AlSb3ÖÐËÄÃæÌ岻ͬµÄÅŲ¼·½Ê½Ó°Ïìµç×Ó

½á¹¹ºÍÈȵçÌØÐÔ 117

5.1.1 ¾§Ìå½á¹¹ 118

5.1.2 A3AlSb3£¨A=Ca, Sr£©µÄµç×ÓÊäÔËÌØÐÔ 120

5.1.3 µç×ӽṹ 123

5.1.4 С½á 125

5.2 Sr3GaSb3µÄµç×ӽṹºÍÈȵçÐÔÖÊ 126

5.2.1 ¾§¸ñ½á¹¹ 126

5.2.2 ÊäÔËÐÔÖÊ 127

5.2.3 µç×ӽṹ 129

5.2.4 С½á 131

²Î¿¼ÎÄÏ× 132

µÚ6Õ Ba2ZnPn2¼°ÆäËûZintlÏ໯ºÏÎïµÄµç×ӽṹºÍÈȵçÌØÐÔ 134

6.1 Ba2ZnPn2µÄµç×ӽṹºÍÈȵçÌØÐÔ 134

6.1.1 ¾§Ìå½á¹¹ 134

6.1.2 ³Úԥʱ¼äºÍÈȵ¼ÂʵļÆËã 135

6.1.3 ÈȵçÊäÔË·ÖÎö 136

6.1.4 µç×ӽṹ 140

6.1.5 С½á 143

6.2 ÒýÆðZintlÏ໯ºÏÎïBa3Al3P5ºÍBa3Ga3P5ÈȵçÐÔÖʲîÒìµÄ

΢¹Û»úÖÆ 144

6.2.1 ¾§¸ñ½á¹¹¡¢Îȶ¨ÐÔ¼°»¯Ñ§¼üÌØÕ÷ 144

6.2.2 ¾§¸ñÈȵ¼ÂÊ 147

6.2.3 ÈȵçÊäÔËÐÔÖÊ 149

6.2.4 µç×ӽṹ 152

6.2.5 С½á 155

²Î¿¼ÎÄÏ× 155

µÚ7Õ ¼¸ÖÖ¸÷ÏòͬÐԵĵ¯ÐÔÉ¢Éäϵç×ӽṹºÍÈȵçת»»Ð§ÂʵÄ

¹Øϵ 158

7.1 Chasmar-Stratton ÀíÂÛ 159

7.2 ÔÚ¼¸ÖÖÉ¢Éä»úÖÆϲÄÁϲÎÊý¦ÂºÍµç×ӽṹµÄ¹Øϵ 159

7.3 ¼òµ¥Ä£ÐÍ 161

7.4 ¼òµ¥¶à¹ÈÄ£ÐÍ 163

7.5 ½áÂÛºÍÕ¹Íû 164

²Î¿¼ÎÄÏ× 165